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

C28H31N5O3 — CID 23819041

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

N-[5-(butan-2-ylcarbamoyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide (PubChem CID 23819041) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[5-(butan-2-ylcarbamoyl)-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-(butan-2-ylcarbamoyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
• PubChem CID: 23819041
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: N-[5-(butan-2-ylcarbamoyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
• SMILES: CCC(C)NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccncc2)c1
• InChI: InChI=1S/C28H31N5O3/c1-3-18(2)30-28(36)21-7-8-25(23(14-21)31-27(35)20-9-11-29-12-10-20)32-15-19-13-22(17-32)24-5-4-6-26(34)33(24)16-19/h4-12,14,18-19,22H,3,13,15-17H2,1-2H3,(H,30,36)(H,31,35)
• InChIKey: OYGONLUECVIDTJ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(butan-2-ylcarbamoyl)-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-(butan-2-ylcarbamoyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide (CID 23819041) is N-[5-(butan-2-ylcarbamoyl)-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-(butan-2-ylcarbamoyl)-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-(butan-2-ylcarbamoyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide is CCC(C)NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccncc2)c1.

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

The InChIKey is OYGONLUECVIDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-3-18(2)30-28(36)21-7-8-25(23(14-21)31-27(35)20-9-11-29-12-10-20)32-15-19-13-22(17-32)24-5-4-6-26(34)33(24)16-19/h4-12,14,18-19,22H,3,13,15-17H2,1-2H3,(H,30,36)(H,31,35).

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

N-[5-(butan-2-ylcarbamoyl)-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 485.59 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(butan-2-ylcarbamoyl)-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 23819041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).