3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C33H46N4O4 — CID 46503893

About 3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46503893) has the molecular formula C33H46N4O4 and a molecular weight of 562.76 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 46503893
• Molecular Formula: C33H46N4O4
• Molecular Weight: 562.76 g/mol
• Exact Mass: 562.35
• IUPAC Name: 3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCCC2)C4C(=O)NC2CCCC(C)C2C)c1
• InChI: InChI=1S/C33H46N4O4/c1-21-10-8-12-24(20-21)34-30(38)27-26-14-15-33(41-26)28(27)32(40)37(19-18-36-16-6-4-5-7-17-36)29(33)31(39)35-25-13-9-11-22(2)23(25)3/h8,10,12,14-15,20,22-23,25-29H,4-7,9,11,13,16-19H2,1-3H3,(H,34,38)(H,35,39)
• InChIKey: VWPYBKFGJFNDOI-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46503893) is 3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCCC2)C4C(=O)NC2CCCC(C)C2C)c1.

What is the InChIKey of 3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is VWPYBKFGJFNDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O4/c1-21-10-8-12-24(20-21)34-30(38)27-26-14-15-33(41-26)28(27)32(40)37(19-18-36-16-6-4-5-7-17-36)29(33)31(39)35-25-13-9-11-22(2)23(25)3/h8,10,12,14-15,20,22-23,25-29H,4-7,9,11,13,16-19H2,1-3H3,(H,34,38)(H,35,39).

What are the key properties of 3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 562.76 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46503893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).