N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2-oxochromene-3-carboxamide

C36H36N4O5 — CID 4067328

About N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2-oxochromene-3-carboxamide

N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 4067328) has the molecular formula C36H36N4O5 and a molecular weight of 604.71 g/mol. Its IUPAC name is N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2-oxochromene-3-carboxamide
• PubChem CID: 4067328
• Molecular Formula: C36H36N4O5
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.27
• IUPAC Name: N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2-oxochromene-3-carboxamide
• SMILES: O=C(NCCC1=CCCCC1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2cc3ccccc3oc2=O)c1
• InChI: InChI=1S/C36H36N4O5/c41-33-12-6-10-30-27-17-24(21-40(30)33)20-39(22-27)31-14-13-26(34(42)37-16-15-23-7-2-1-3-8-23)19-29(31)38-35(43)28-18-25-9-4-5-11-32(25)45-36(28)44/h4-7,9-14,18-19,24,27H,1-3,8,15-17,20-22H2,(H,37,42)(H,38,43)
• InChIKey: LCRFGCUTDCAHRG-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 113.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2-oxochromene-3-carboxamide?

The IUPAC name of N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2-oxochromene-3-carboxamide (CID 4067328) is N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2-oxochromene-3-carboxamide.

What is the SMILES notation for N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2-oxochromene-3-carboxamide?

The canonical SMILES for N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2-oxochromene-3-carboxamide is O=C(NCCC1=CCCCC1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2cc3ccccc3oc2=O)c1.

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

The InChIKey is LCRFGCUTDCAHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O5/c41-33-12-6-10-30-27-17-24(21-40(30)33)20-39(22-27)31-14-13-26(34(42)37-16-15-23-7-2-1-3-8-23)19-29(31)38-35(43)28-18-25-9-4-5-11-32(25)45-36(28)44/h4-7,9-14,18-19,24,27H,1-3,8,15-17,20-22H2,(H,37,42)(H,38,43).

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

N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 604.71 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4067328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).