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

C31H29N5O4 — CID 5057311

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

N-[5-[(2-methoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide (PubChem CID 5057311) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[5-[(2-methoxyphenyl)carbamoyl]-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-[(2-methoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
• PubChem CID: 5057311
• Molecular Formula: C31H29N5O4
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.22
• IUPAC Name: N-[5-[(2-methoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
• SMILES: COc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccncc2)c1
• InChI: InChI=1S/C31H29N5O4/c1-40-28-7-3-2-5-24(28)33-31(39)22-9-10-27(25(16-22)34-30(38)21-11-13-32-14-12-21)35-17-20-15-23(19-35)26-6-4-8-29(37)36(26)18-20/h2-14,16,20,23H,15,17-19H2,1H3,(H,33,39)(H,34,38)
• InChIKey: PJPYAWUPLWQGJX-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methoxyphenyl)carbamoyl]-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-[(2-methoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide (CID 5057311) is N-[5-[(2-methoxyphenyl)carbamoyl]-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-[(2-methoxyphenyl)carbamoyl]-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-[(2-methoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide is COc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccncc2)c1.

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

The InChIKey is PJPYAWUPLWQGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4/c1-40-28-7-3-2-5-24(28)33-31(39)22-9-10-27(25(16-22)34-30(38)21-11-13-32-14-12-21)35-17-20-15-23(19-35)26-6-4-8-29(37)36(26)18-20/h2-14,16,20,23H,15,17-19H2,1H3,(H,33,39)(H,34,38).

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

N-[5-[(2-methoxyphenyl)carbamoyl]-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 535.60 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-methoxyphenyl)carbamoyl]-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 5057311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).