N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide

C31H39N3O2 — CID 53258290

About N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide

N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide (PubChem CID 53258290) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide
• PubChem CID: 53258290
• Molecular Formula: C31H39N3O2
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.30
• IUPAC Name: N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide
• SMILES: C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)NC2CCCC2)cc1)c1cccc(OC)c1
• InChI: InChI=1S/C31H39N3O2/c1-3-19-33-26-15-16-27(33)29-18-17-28(26)34(29)30(23-7-6-10-25(20-23)36-2)21-11-13-22(14-12-21)31(35)32-24-8-4-5-9-24/h3,6-7,10-14,20,24,26-30H,1,4-5,8-9,15-19H2,2H3,(H,32,35)
• InChIKey: PEAZDCDRHVUBIN-UHFFFAOYSA-N
• XLogP: 5.32
• 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	485.67
LogP ≤ 5	5.32
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-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide?

The IUPAC name of N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide (CID 53258290) is N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide.

What is the SMILES notation for N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide?

The canonical SMILES for N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide is C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)NC2CCCC2)cc1)c1cccc(OC)c1.

What is the InChIKey of N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide?

The InChIKey is PEAZDCDRHVUBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-3-19-33-26-15-16-27(33)29-18-17-28(26)34(29)30(23-7-6-10-25(20-23)36-2)21-11-13-22(14-12-21)31(35)32-24-8-4-5-9-24/h3,6-7,10-14,20,24,26-30H,1,4-5,8-9,15-19H2,2H3,(H,32,35).

What are the key properties of N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide?

N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide has a molecular weight of 485.67 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]benzamide is sourced from PubChem (CID 53258290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).