[4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine

C31H43N3O2 — CID 67258614

About [4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine

[4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine (PubChem CID 67258614) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is [4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine.

Molecular Properties

• Compound Name: [4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine
• PubChem CID: 67258614
• Molecular Formula: C31H43N3O2
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.34
• IUPAC Name: [4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine
• SMILES: C=CCN.COc1cccc(C(c2ccc(C(=O)N3CCCCC3)cc2)N2C3CCCCC2CC3)c1
• InChI: InChI=1S/C28H36N2O2.C3H7N/c1-32-26-11-7-8-23(20-26)27(30-24-9-3-4-10-25(30)17-16-24)21-12-14-22(15-13-21)28(31)29-18-5-2-6-19-29;1-2-3-4/h7-8,11-15,20,24-25,27H,2-6,9-10,16-19H2,1H3;2H,1,3-4H2
• InChIKey: ARAMXOKFOBBCQA-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 58.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	5.95
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 [4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine?

The IUPAC name of [4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine (CID 67258614) is [4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine.

What is the SMILES notation for [4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine?

The canonical SMILES for [4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine is C=CCN.COc1cccc(C(c2ccc(C(=O)N3CCCCC3)cc2)N2C3CCCCC2CC3)c1.

What is the InChIKey of [4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine?

The InChIKey is ARAMXOKFOBBCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2.C3H7N/c1-32-26-11-7-8-23(20-26)27(30-24-9-3-4-10-25(30)17-16-24)21-12-14-22(15-13-21)28(31)29-18-5-2-6-19-29;1-2-3-4/h7-8,11-15,20,24-25,27H,2-6,9-10,16-19H2,1H3;2H,1,3-4H2.

What are the key properties of [4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine?

[4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine has a molecular weight of 489.70 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[9-azabicyclo[4.2.1]nonan-9-yl-(3-methoxyphenyl)methyl]phenyl]-piperidin-1-ylmethanone;prop-2-en-1-amine is sourced from PubChem (CID 67258614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).