N-[5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide

C34H40N6O4 — CID 6616583

About N-[5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide

N-[5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide (PubChem CID 6616583) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is N-[5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-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-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
• PubChem CID: 6616583
• Molecular Formula: C34H40N6O4
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.31
• IUPAC Name: N-[5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
• SMILES: CCN(CC)C(=O)C1CCCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccncc3)c2)C1
• InChI: InChI=1S/C34H40N6O4/c1-3-37(4-2)34(44)26-7-6-16-38(21-26)33(43)25-10-11-30(28(18-25)36-32(42)24-12-14-35-15-13-24)39-19-23-17-27(22-39)29-8-5-9-31(41)40(29)20-23/h5,8-15,18,23,26-27H,3-4,6-7,16-17,19-22H2,1-2H3,(H,36,42)
• InChIKey: XSJCZWICAZBMSB-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-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-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide (CID 6616583) is N-[5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-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-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-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-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide is CCN(CC)C(=O)C1CCCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccncc3)c2)C1.

What is the InChIKey of N-[5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide?

The InChIKey is XSJCZWICAZBMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-3-37(4-2)34(44)26-7-6-16-38(21-26)33(43)25-10-11-30(28(18-25)36-32(42)24-12-14-35-15-13-24)39-19-23-17-27(22-39)29-8-5-9-31(41)40(29)20-23/h5,8-15,18,23,26-27H,3-4,6-7,16-17,19-22H2,1-2H3,(H,36,42).

What are the key properties of N-[5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide?

N-[5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-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 596.73 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-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 6616583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).