N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide

C32H31N5O4 — CID 3344775

About N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide

N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide (PubChem CID 3344775) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
• PubChem CID: 3344775
• Molecular Formula: C32H31N5O4
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.24
• IUPAC Name: N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
• SMILES: COc1ccc(CNC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccncc3)c2)cc1
• InChI: InChI=1S/C32H31N5O4/c1-41-26-8-5-21(6-9-26)17-34-31(39)24-7-10-29(27(16-24)35-32(40)23-11-13-33-14-12-23)36-18-22-15-25(20-36)28-3-2-4-30(38)37(28)19-22/h2-14,16,22,25H,15,17-20H2,1H3,(H,34,39)(H,35,40)
• InChIKey: UYNWLNXOVCJHSX-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide?

The IUPAC name of N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide (CID 3344775) is N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide?

The canonical SMILES for N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide is COc1ccc(CNC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccncc3)c2)cc1.

What is the InChIKey of N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide?

The InChIKey is UYNWLNXOVCJHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-41-26-8-5-21(6-9-26)17-34-31(39)24-7-10-29(27(16-24)35-32(40)23-11-13-33-14-12-23)36-18-22-15-25(20-36)28-3-2-4-30(38)37(28)19-22/h2-14,16,22,25H,15,17-20H2,1H3,(H,34,39)(H,35,40).

What are the key properties of N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide?

N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide has a molecular weight of 549.63 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 3344775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).