2-[4-(Dimethylamino)phenyl]ethyl methyl 4-cyano-2',6'-dimethyl-1',4'-dihydro[2,4'-bipyridine]-3',5'-dicarboxylate--hydrogen chloride (1/1)

CAS Number: 116308-44-2

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CC(NC(C)=C(C1c2nccc(C#N)c2)C(OCCc(cc2)ccc2N(C)C)=O)=C1C(OC)=O.Cl

Molecule Information

Mutagenic: none Tumorigenic: high Irritant: none

Formula

HCl.C26H28N4O4

Molecular Weight

460.532

Drug-likeness

-0.39615

CAS

116308-44-2

InChI key

OSCQQOGGOVWARG-JIDHJSLPSA-N

SMILES

CC(NC(C)=C(C1c2nccc(C#N)c2)C(OCCc(cc2)ccc2N(C)C)=O)=C1C(OC)=O.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

high

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	116308-44-2
Molecule Name	2-[4-(Dimethylamino)phenyl]ethyl methyl 4-cyano-2',6'-dimethyl-1',4'-dihydro[2,4'-bipyridine]-3',5'-dicarboxylate--hydrogen chloride (1/1)
Molecular Formula	HCl.C26H28N4O4
SMILES	CC(NC(C)=C(C1c2nccc(C#N)c2)C(OCCc(cc2)ccc2N(C)C)=O)=C1C(OC)=O.Cl
InChI	InChI=1S/C26H28N4O4.ClH/c1-16-22(25(31)33-5)24(21-14-19(15-27)10-12-28-21)23(17(2)29-16)26(32)34-13-11-18-6-8-20(9-7-18)30(3)4;/h6-10,12,14,24,29H,11,13H2,1-5H3;1H/t24-;/m0./s1
InChI Key	OSCQQOGGOVWARG-JIDHJSLPSA-N
CanonicalSyTyLFy	cf410a7e4baeb3c2
TotalMolweight	496.993
Molecular Weight	460.532
MonoisotopicMass	460.211056
CLogP	3.109
CLogS	-4.245
H Acceptors	8
H Donors	1
TotalSurfaceArea	364.41
Relative PSA	0.23496
PolarSurfaceArea	104.55
Drug-likeness	-0.39615
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecula Flexibility	0.48456
Molecular Complexity	0.94088
Fragments	2
Non HAtoms	34
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	1
Rotatable Bond	9
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Symmetricatoms	3
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	1
StereoCon	racemate

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
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10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
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100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
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