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

C29H38N4O2 — CID 58313184

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

4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide (PubChem CID 58313184) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide
• PubChem CID: 58313184
• Molecular Formula: C29H38N4O2
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.30
• IUPAC Name: 4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide
• SMILES: C=CCN1C2CCC1CN(C(c1ccc(C(=O)NN3CCCC3)cc1)c1cccc(OC)c1)CC2
• InChI: InChI=1S/C29H38N4O2/c1-3-16-33-25-13-14-26(33)21-31(19-15-25)28(24-7-6-8-27(20-24)35-2)22-9-11-23(12-10-22)29(34)30-32-17-4-5-18-32/h3,6-12,20,25-26,28H,1,4-5,13-19,21H2,2H3,(H,30,34)
• InChIKey: OHPNOIBVFIVOTB-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	4.25
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 4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide?

The IUPAC name of 4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide (CID 58313184) is 4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide.

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

The canonical SMILES for 4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide is C=CCN1C2CCC1CN(C(c1ccc(C(=O)NN3CCCC3)cc1)c1cccc(OC)c1)CC2.

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

The InChIKey is OHPNOIBVFIVOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-3-16-33-25-13-14-26(33)21-31(19-15-25)28(24-7-6-8-27(20-24)35-2)22-9-11-23(12-10-22)29(34)30-32-17-4-5-18-32/h3,6-12,20,25-26,28H,1,4-5,13-19,21H2,2H3,(H,30,34).

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

4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide has a molecular weight of 474.65 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 58313184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).