2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate

C31H26N4O5 — CID 123966627

About 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate

2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate (PubChem CID 123966627) has the molecular formula C31H26N4O5 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate.

Molecular Properties

• Compound Name: 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate
• PubChem CID: 123966627
• Molecular Formula: C31H26N4O5
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.19
• IUPAC Name: 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate
• SMILES: COc1ccc(CN2Cc3cc(CCOC(=O)c4ccc(N5Cc6ccncc6C5=O)cc4)ncc3C2=O)cc1
• InChI: InChI=1S/C31H26N4O5/c1-39-26-8-2-20(3-9-26)17-34-18-23-14-24(33-16-28(23)29(34)36)11-13-40-31(38)21-4-6-25(7-5-21)35-19-22-10-12-32-15-27(22)30(35)37/h2-10,12,14-16H,11,13,17-19H2,1H3
• InChIKey: XVILSAJEGCTHQV-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 101.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate?

The IUPAC name of 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate (CID 123966627) is 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate.

What is the SMILES notation for 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate?

The canonical SMILES for 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate is COc1ccc(CN2Cc3cc(CCOC(=O)c4ccc(N5Cc6ccncc6C5=O)cc4)ncc3C2=O)cc1.

What is the InChIKey of 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate?

The InChIKey is XVILSAJEGCTHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O5/c1-39-26-8-2-20(3-9-26)17-34-18-23-14-24(33-16-28(23)29(34)36)11-13-40-31(38)21-4-6-25(7-5-21)35-19-22-10-12-32-15-27(22)30(35)37/h2-10,12,14-16H,11,13,17-19H2,1H3.

What are the key properties of 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate?

2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate has a molecular weight of 534.57 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]ethyl 4-(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)benzoate is sourced from PubChem (CID 123966627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).