N-Methyl-1-(7-methyl-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N-[(7-methyl-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]methanamine--hydrogen chloride (1/2)

CAS Number: 20232-89-7

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Cc(nc(CN(C)Cc1c(cc2OCOc2c2)c2cc(C)n1)c1c2)cc1cc1c2OCO1.Cl.Cl

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HCl.HCl.C25H23N3O4

Molecular Weight

429.475

Drug-likeness

3.2506

CAS

20232-89-7

InChI key

MBHPUROEJMICMC-UHFFFAOYSA-N

SMILES

Cc(nc(CN(C)Cc1c(cc2OCOc2c2)c2cc(C)n1)c1c2)cc1cc1c2OCO1.Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	20232-89-7
Molecule Name	N-Methyl-1-(7-methyl-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N-[(7-methyl-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]methanamine--hydrogen chloride (1/2)
Molecular Formula	HCl.HCl.C25H23N3O4
SMILES	Cc(nc(CN(C)Cc1c(cc2OCOc2c2)c2cc(C)n1)c1c2)cc1cc1c2OCO1.Cl.Cl
InChI	InChI=1S/C25H23N3O4.2ClH/c1-14-4-16-6-22-24(31-12-29-22)8-18(16)20(26-14)10-28(3)11-21-19-9-25-23(30-13-32-25)7-17(19)5-15(2)27-21;;/h4-9H,10-13H2,1-3H3;2*1H
InChI Key	MBHPUROEJMICMC-UHFFFAOYSA-N
CanonicalSyTyLFy	69b2eb5b62d05af0
TotalMolweight	502.397
Molecular Weight	429.475
MonoisotopicMass	429.168857
CLogP	4.2142
CLogS	-6.281
H Acceptors	7
TotalSurfaceArea	314.86
Relative PSA	0.208
PolarSurfaceArea	65.94
Drug-likeness	3.2506
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.46875
Molecula Flexibility	0.41069
Molecular Complexity	0.92418
Fragments	3
Non HAtoms	32
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	6
Small Rings	6
Aromatic Rings	4
Aromatic Atoms	20
Sp3Atoms	12
Symmetricatoms	15
Amines	1
AlkylAmines	1
Aromatic Nitrogens	2
BasicNitrogens	1

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078	ChemrytIQ
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683	ChemrytIQ
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248	ChemrytIQ
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825	ChemrytIQ
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299	ChemrytIQ
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
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100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
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100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ