N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide

C31H41N3O2 — CID 58313247

About N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide

N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide (PubChem CID 58313247) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide
• PubChem CID: 58313247
• Molecular Formula: C31H41N3O2
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.32
• IUPAC Name: N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide
• SMILES: C=CCN1C2CCC1CN(C(c1ccc(C(=O)NC3CCCCCC3)cc1)c1cccc(OC)c1)C2
• InChI: InChI=1S/C31H41N3O2/c1-3-19-34-27-17-18-28(34)22-33(21-27)30(25-9-8-12-29(20-25)36-2)23-13-15-24(16-14-23)31(35)32-26-10-6-4-5-7-11-26/h3,8-9,12-16,20,26-28,30H,1,4-7,10-11,17-19,21-22H2,2H3,(H,32,35)
• InChIKey: WTWJJSZZAYJSEV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide?

The IUPAC name of N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide (CID 58313247) is N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide.

What is the SMILES notation for N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide?

The canonical SMILES for N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide is C=CCN1C2CCC1CN(C(c1ccc(C(=O)NC3CCCCCC3)cc1)c1cccc(OC)c1)C2.

What is the InChIKey of N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide?

The InChIKey is WTWJJSZZAYJSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O2/c1-3-19-34-27-17-18-28(34)22-33(21-27)30(25-9-8-12-29(20-25)36-2)23-13-15-24(16-14-23)31(35)32-26-10-6-4-5-7-11-26/h3,8-9,12-16,20,26-28,30H,1,4-7,10-11,17-19,21-22H2,2H3,(H,32,35).

What are the key properties of N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide?

N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide has a molecular weight of 487.69 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-4-[(3-methoxyphenyl)-(8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]benzamide is sourced from PubChem (CID 58313247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).