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]-3,4,5-trimethoxybenzamide

C36H42N4O6 — CID 23936784

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]-3,4,5-trimethoxybenzamide

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]-3,4,5-trimethoxybenzamide (PubChem CID 23936784) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 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]-3,4,5-trimethoxybenzamide.

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]-3,4,5-trimethoxybenzamide
• PubChem CID: 23936784
• Molecular Formula: C36H42N4O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.31
• 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]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)Nc2cc(C(=O)NCCC3=CCCCC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC
• InChI: InChI=1S/C36H42N4O6/c1-44-31-18-26(19-32(45-2)34(31)46-3)36(43)38-28-17-25(35(42)37-15-14-23-8-5-4-6-9-23)12-13-30(28)39-20-24-16-27(22-39)29-10-7-11-33(41)40(29)21-24/h7-8,10-13,17-19,24,27H,4-6,9,14-16,20-22H2,1-3H3,(H,37,42)(H,38,43)
• InChIKey: FEYLMVXHJKOYAI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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]-3,4,5-trimethoxybenzamide?

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]-3,4,5-trimethoxybenzamide (CID 23936784) 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]-3,4,5-trimethoxybenzamide.

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]-3,4,5-trimethoxybenzamide?

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]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2cc(C(=O)NCCC3=CCCCC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC.

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]-3,4,5-trimethoxybenzamide?

The InChIKey is FEYLMVXHJKOYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-44-31-18-26(19-32(45-2)34(31)46-3)36(43)38-28-17-25(35(42)37-15-14-23-8-5-4-6-9-23)12-13-30(28)39-20-24-16-27(22-39)29-10-7-11-33(41)40(29)21-24/h7-8,10-13,17-19,24,27H,4-6,9,14-16,20-22H2,1-3H3,(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]-3,4,5-trimethoxybenzamide?

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]-3,4,5-trimethoxybenzamide has a molecular weight of 626.75 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 23936784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).