N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide

C31H42N4O2 — CID 58313439

About N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide

N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide (PubChem CID 58313439) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide
• PubChem CID: 58313439
• Molecular Formula: C31H42N4O2
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.33
• IUPAC Name: N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide
• SMILES: C=CCN1CCC2CCC(C1)N2Cc1ccc(C(=O)NN2CCCCCC2)cc1-c1cccc(OC)c1
• InChI: InChI=1S/C31H42N4O2/c1-3-16-33-19-15-27-13-14-28(23-33)35(27)22-26-12-11-25(31(36)32-34-17-6-4-5-7-18-34)21-30(26)24-9-8-10-29(20-24)37-2/h3,8-12,20-21,27-28H,1,4-7,13-19,22-23H2,2H3,(H,32,36)
• InChIKey: ZMDBMOLTCRMHID-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide?

The IUPAC name of N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide (CID 58313439) is N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide.

What is the SMILES notation for N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide?

The canonical SMILES for N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide is C=CCN1CCC2CCC(C1)N2Cc1ccc(C(=O)NN2CCCCCC2)cc1-c1cccc(OC)c1.

What is the InChIKey of N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide?

The InChIKey is ZMDBMOLTCRMHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-3-16-33-19-15-27-13-14-28(23-33)35(27)22-26-12-11-25(31(36)32-34-17-6-4-5-7-18-34)21-30(26)24-9-8-10-29(20-24)37-2/h3,8-12,20-21,27-28H,1,4-7,13-19,22-23H2,2H3,(H,32,36).

What are the key properties of N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide?

N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide has a molecular weight of 502.70 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azepan-1-yl)-3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]benzamide is sourced from PubChem (CID 58313439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).