[4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone

C29H37N3O2 — CID 58313446

About [4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 58313446) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 58313446
• Molecular Formula: C29H37N3O2
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.29
• IUPAC Name: [4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
• SMILES: C=CCN1C2CCCC1CN(C(c1ccc(C(=O)N3CCCC3)cc1)c1cccc(OC)c1)C2
• InChI: InChI=1S/C29H37N3O2/c1-3-16-32-25-9-7-10-26(32)21-31(20-25)28(24-8-6-11-27(19-24)34-2)22-12-14-23(15-13-22)29(33)30-17-4-5-18-30/h3,6,8,11-15,19,25-26,28H,1,4-5,7,9-10,16-18,20-21H2,2H3
• InChIKey: UFMHQZDOYQWGHN-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
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 [4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 58313446) is [4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone is C=CCN1C2CCCC1CN(C(c1ccc(C(=O)N3CCCC3)cc1)c1cccc(OC)c1)C2.

What is the InChIKey of [4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?

The InChIKey is UFMHQZDOYQWGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-3-16-32-25-9-7-10-26(32)21-31(20-25)28(24-8-6-11-27(19-24)34-2)22-12-14-23(15-13-22)29(33)30-17-4-5-18-30/h3,6,8,11-15,19,25-26,28H,1,4-5,7,9-10,16-18,20-21H2,2H3.

What are the key properties of [4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?

[4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 459.63 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-methoxyphenyl)-(9-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 58313446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).