AC1MFBEL

CAS Number: 6239-38-9

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Cc(cc1)ccc1C(N/C(/C(NCCN1CCOCC1)=O)=C\c1cc(Oc2ccccc2)ccc1)=O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C29H31N3O4

Molecular Weight

485.582

Drug-likeness

5.2289

CAS

6239-38-9

InChI key

TULOTIJPEHETEA-UHFFFAOYSA-N

SMILES

Cc(cc1)ccc1C(N/C(/C(NCCN1CCOCC1)=O)=C\c1cc(Oc2ccccc2)ccc1)=O

ChemrytIQ

CAS Information Snapshot

3 database items

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	6239-38-9
Molecule Name	AC1MFBEL
Molecular Formula	C29H31N3O4
SMILES	Cc(cc1)ccc1C(N/C(/C(NCCN1CCOCC1)=O)=C\c1cc(Oc2ccccc2)ccc1)=O
InChI	InChI=1S/C29H31N3O4/c1-22-10-12-24(13-11-22)28(33)31-27(29(34)30-14-15-32-16-18-35-19-17-32)21-23-6-5-9-26(20-23)36-25-7-3-2-4-8-25/h2-13,20-21H,14-19H2,1H3,(H,30,34)(H,31,33)
InChI Key	TULOTIJPEHETEA-UHFFFAOYSA-N
CanonicalSyTyLFy	e06437bde3640ea8
TotalMolweight	485.582
Molecular Weight	485.582
MonoisotopicMass	485.231457
CLogP	4.1234
CLogS	-5.497
H Acceptors	7
H Donors	2
TotalSurfaceArea	387.53
Relative PSA	0.18721
PolarSurfaceArea	79.9
Drug-likeness	5.2289
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecula Flexibility	0.50352
Molecular Complexity	0.76113
Fragments	1
Non HAtoms	36
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	9
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	10
Symmetricatoms	6
Amides	2
Amines	1
AlkylAmines	1
BasicNitrogens	1

Property	Value
CAS Number	6239-38-9
Molecule Name	AC1MFBEL
Molecular Formula	C29H31N3O4
SMILES	Cc(cc1)ccc1C(N/C(/C(NCCN1CCOCC1)=O)=C\c1cc(Oc2ccccc2)ccc1)=O
InChI	InChI=1S/C29H31N3O4/c1-22-10-12-24(13-11-22)28(33)31-27(29(34)30-14-15-32-16-18-35-19-17-32)21-23-6-5-9-26(20-23)36-25-7-3-2-4-8-25/h2-13,20-21H,14-19H2,1H3,(H,30,34)(H,31,33)
InChI Key	TULOTIJPEHETEA-UHFFFAOYSA-N
CanonicalSyTyLFy	e06437bde3640ea8
TotalMolweight	485.582
Molecular Weight	485.582
MonoisotopicMass	485.231457
CLogP	4.1234
CLogS	-5.497
H Acceptors	7
H Donors	2
TotalSurfaceArea	387.53
Relative PSA	0.18721
PolarSurfaceArea	79.9
Drug-likeness	5.2289
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecula Flexibility	0.50352
Molecular Complexity	0.76113
Fragments	1
Non HAtoms	36
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	9
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	10
Symmetricatoms	6
Amides	2
Amines	1
AlkylAmines	1
BasicNitrogens	1

Property	Value
CAS Number	6239-38-9
Molecule Name	AC1MFBEL
Molecular Formula	C29H31N3O4
SMILES	Cc(cc1)ccc1C(N/C(/C(NCCN1CCOCC1)=O)=C\c1cc(Oc2ccccc2)ccc1)=O
InChI	InChI=1S/C29H31N3O4/c1-22-10-12-24(13-11-22)28(33)31-27(29(34)30-14-15-32-16-18-35-19-17-32)21-23-6-5-9-26(20-23)36-25-7-3-2-4-8-25/h2-13,20-21H,14-19H2,1H3,(H,30,34)(H,31,33)
InChI Key	TULOTIJPEHETEA-UHFFFAOYSA-N
CanonicalSyTyLFy	e06437bde3640ea8
TotalMolweight	485.582
Molecular Weight	485.582
MonoisotopicMass	485.231457
CLogP	4.1234
CLogS	-5.497
H Acceptors	7
H Donors	2
TotalSurfaceArea	387.53
Relative PSA	0.18721
PolarSurfaceArea	79.9
Drug-likeness	5.2289
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecula Flexibility	0.50352
Molecular Complexity	0.76113
Fragments	1
Non HAtoms	36
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	9
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	10
Symmetricatoms	6
Amides	2
Amines	1
AlkylAmines	1
BasicNitrogens	1

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