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

C31H28ClN5O3 — CID 98350575

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

N-[5-[(3-chlorophenyl)methylcarbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-4-carboxamide (PubChem CID 98350575) has the molecular formula C31H28ClN5O3 and a molecular weight of 554.05 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methylcarbamoyl]-2-[(1S,9R)-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-[(3-chlorophenyl)methylcarbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-4-carboxamide
• PubChem CID: 98350575
• Molecular Formula: C31H28ClN5O3
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-[5-[(3-chlorophenyl)methylcarbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-4-carboxamide
• SMILES: O=C(NCc1cccc(Cl)c1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2ccncc2)c1
• InChI: InChI=1S/C31H28ClN5O3/c32-25-4-1-3-20(14-25)16-34-30(39)23-7-8-28(26(15-23)35-31(40)22-9-11-33-12-10-22)36-17-21-13-24(19-36)27-5-2-6-29(38)37(27)18-21/h1-12,14-15,21,24H,13,16-19H2,(H,34,39)(H,35,40)/t21-,24+/m1/s1
• InChIKey: UAMYHSRUEMVXPF-QPPBQGQZSA-N
• XLogP: 4.70
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methylcarbamoyl]-2-[(1S,9R)-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-[(3-chlorophenyl)methylcarbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-4-carboxamide (CID 98350575) is N-[5-[(3-chlorophenyl)methylcarbamoyl]-2-[(1S,9R)-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-[(3-chlorophenyl)methylcarbamoyl]-2-[(1S,9R)-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-[(3-chlorophenyl)methylcarbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-4-carboxamide is O=C(NCc1cccc(Cl)c1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2ccncc2)c1.

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

The InChIKey is UAMYHSRUEMVXPF-QPPBQGQZSA-N. The full InChI is InChI=1S/C31H28ClN5O3/c32-25-4-1-3-20(14-25)16-34-30(39)23-7-8-28(26(15-23)35-31(40)22-9-11-33-12-10-22)36-17-21-13-24(19-36)27-5-2-6-29(38)37(27)18-21/h1-12,14-15,21,24H,13,16-19H2,(H,34,39)(H,35,40)/t21-,24+/m1/s1.

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

N-[5-[(3-chlorophenyl)methylcarbamoyl]-2-[(1S,9R)-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 554.05 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-chlorophenyl)methylcarbamoyl]-2-[(1S,9R)-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 98350575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).