[3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone

C30H39N3O2 — CID 58313474

About [3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone

[3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 58313474) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 58313474
• Molecular Formula: C30H39N3O2
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.30
• IUPAC Name: [3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
• SMILES: C=CCN1CCC2CCCC(C1)N2Cc1ccc(C(=O)N2CCCC2)cc1-c1cccc(OC)c1
• InChI: InChI=1S/C30H39N3O2/c1-3-15-31-18-14-26-9-7-10-27(22-31)33(26)21-25-13-12-24(30(34)32-16-4-5-17-32)20-29(25)23-8-6-11-28(19-23)35-2/h3,6,8,11-13,19-20,26-27H,1,4-5,7,9-10,14-18,21-22H2,2H3
• InChIKey: UHAHKTGOFRMYOG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	5.21
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 [3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 58313474) is [3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone is C=CCN1CCC2CCCC(C1)N2Cc1ccc(C(=O)N2CCCC2)cc1-c1cccc(OC)c1.

What is the InChIKey of [3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?

The InChIKey is UHAHKTGOFRMYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c1-3-15-31-18-14-26-9-7-10-27(22-31)33(26)21-25-13-12-24(30(34)32-16-4-5-17-32)20-29(25)23-8-6-11-28(19-23)35-2/h3,6,8,11-13,19-20,26-27H,1,4-5,7,9-10,14-18,21-22H2,2H3.

What are the key properties of [3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?

[3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 473.66 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-methoxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 58313474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).