2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one

C32H32ClN3O5 — CID 166822874

IUPAC2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1ccc(CNc2cc(Cl)nc3c2C(c2ccccc2C)N(Cc2ccc(OC)cc2OC)C3=O)c(OC)c1
InChIInChI=1S/C32H32ClN3O5/c1-19-8-6-7-9-24(19)31-29-25(34-17-20-10-12-22(38-2)14-26(20)40-4)16-28(33)35-30(29)32(37)36(31)18-21-11-13-23(39-3)15-27(21)41-5/h6-16,31H,17-18H2,1-5H3,(H,34,35)
InChIKeyOYZWHINDTVZMJW-UHFFFAOYSA-N
MW574.08 g/mol
LogP6.44
Rot. Bonds10

About 2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one

2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 166822874) has the molecular formula C32H32ClN3O5 and a molecular weight of 574.08 g/mol. Its IUPAC name is 2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID166822874
Molecular FormulaC32H32ClN3O5
Molecular Weight574.08 g/mol
Exact Mass573.20
IUPAC Name2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1ccc(CNc2cc(Cl)nc3c2C(c2ccccc2C)N(Cc2ccc(OC)cc2OC)C3=O)c(OC)c1
InChIInChI=1S/C32H32ClN3O5/c1-19-8-6-7-9-24(19)31-29-25(34-17-20-10-12-22(38-2)14-26(20)40-4)16-28(33)35-30(29)32(37)36(31)18-21-11-13-23(39-3)15-27(21)41-5/h6-16,31H,17-18H2,1-5H3,(H,34,35)
InChIKeyOYZWHINDTVZMJW-UHFFFAOYSA-N
XLogP6.44
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.08
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one
CID 166822210
4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166822287
4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166822289
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 94073209
N-[(2,4-dimethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378994
N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline
CID 104853998
2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20854818
4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one
CID 166822332
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylaniline
CID 775191
1-(2,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 39370180
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 154666347

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one (CID 166822874) is 2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one is COc1ccc(CNc2cc(Cl)nc3c2C(c2ccccc2C)N(Cc2ccc(OC)cc2OC)C3=O)c(OC)c1.
What is the InChIKey of 2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is OYZWHINDTVZMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O5/c1-19-8-6-7-9-24(19)31-29-25(34-17-20-10-12-22(38-2)14-26(20)40-4)16-28(33)35-30(29)32(37)36(31)18-21-11-13-23(39-3)15-27(21)41-5/h6-16,31H,17-18H2,1-5H3,(H,34,35).
What are the key properties of 2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one?
2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 574.08 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 166822874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).