N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide

C31H29N5O4 — CID 93473808

About N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide

N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide (PubChem CID 93473808) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 93473808
• Molecular Formula: C31H29N5O4
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.22
• IUPAC Name: N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide
• SMILES: COc1ccccc1NC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2)c1
• InChI: InChI=1S/C31H29N5O4/c1-40-28-9-3-2-7-24(28)33-30(38)21-11-12-27(25(15-21)34-31(39)22-6-5-13-32-16-22)35-17-20-14-23(19-35)26-8-4-10-29(37)36(26)18-20/h2-13,15-16,20,23H,14,17-19H2,1H3,(H,33,38)(H,34,39)/t20-,23+/m1/s1
• InChIKey: MXVLEZKPIULREL-OFNKIYASSA-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-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide (CID 93473808) is N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide is COc1ccccc1NC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2)c1.

What is the InChIKey of N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is MXVLEZKPIULREL-OFNKIYASSA-N. The full InChI is InChI=1S/C31H29N5O4/c1-40-28-9-3-2-7-24(28)33-30(38)21-11-12-27(25(15-21)34-31(39)22-6-5-13-32-16-22)35-17-20-14-23(19-35)26-8-4-10-29(37)36(26)18-20/h2-13,15-16,20,23H,14,17-19H2,1H3,(H,33,38)(H,34,39)/t20-,23+/m1/s1.

What are the key properties of N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide?

N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-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-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 93473808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).