4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one

C40H40ClN3O6 — CID 166822287

About 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one

4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 166822287) has the molecular formula C40H40ClN3O6 and a molecular weight of 694.23 g/mol. Its IUPAC name is 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 166822287
• Molecular Formula: C40H40ClN3O6
• Molecular Weight: 694.23 g/mol
• Exact Mass: 693.26
• IUPAC Name: 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: COc1ccc(CN2C(=O)c3cc(Cl)nc(N(Cc4ccc(OC)cc4OC)Cc4ccc(OC)cc4OC)c3C2c2ccccc2C)cc1
• InChI: InChI=1S/C40H40ClN3O6/c1-25-9-7-8-10-32(25)38-37-33(40(45)44(38)22-26-11-15-29(46-2)16-12-26)21-36(41)42-39(37)43(23-27-13-17-30(47-3)19-34(27)49-5)24-28-14-18-31(48-4)20-35(28)50-6/h7-21,38H,22-24H2,1-6H3
• InChIKey: GKFZNMXYAQXAAF-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 82.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.23
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 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) is 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one is COc1ccc(CN2C(=O)c3cc(Cl)nc(N(Cc4ccc(OC)cc4OC)Cc4ccc(OC)cc4OC)c3C2c2ccccc2C)cc1.

What is the InChIKey of 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?

The InChIKey is GKFZNMXYAQXAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClN3O6/c1-25-9-7-8-10-32(25)38-37-33(40(45)44(38)22-26-11-15-29(46-2)16-12-26)21-36(41)42-39(37)43(23-27-13-17-30(47-3)19-34(27)49-5)24-28-14-18-31(48-4)20-35(28)50-6/h7-21,38H,22-24H2,1-6H3.

What are the key properties of 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?

4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 694.23 g/mol, XLogP of 8.04, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 166822287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).