3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one

C31H36N2O2 — CID 139825746

About 3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one

3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 139825746) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 139825746
• Molecular Formula: C31H36N2O2
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.28
• IUPAC Name: 3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: O=C(C=Cc1ccccc1OCCCN1CCC(c2ccc3ccccc3c2)CC1)N1CCCC1
• InChI: InChI=1S/C31H36N2O2/c34-31(33-19-5-6-20-33)15-14-27-9-3-4-11-30(27)35-23-7-18-32-21-16-26(17-22-32)29-13-12-25-8-1-2-10-28(25)24-29/h1-4,8-15,24,26H,5-7,16-23H2
• InChIKey: FDEOFUVWVQUQKR-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?

The IUPAC name of 3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one (CID 139825746) is 3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one.

What is the SMILES notation for 3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?

The canonical SMILES for 3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(C=Cc1ccccc1OCCCN1CCC(c2ccc3ccccc3c2)CC1)N1CCCC1.

What is the InChIKey of 3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is FDEOFUVWVQUQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2/c34-31(33-19-5-6-20-33)15-14-27-9-3-4-11-30(27)35-23-7-18-32-21-16-26(17-22-32)29-13-12-25-8-1-2-10-28(25)24-29/h1-4,8-15,24,26H,5-7,16-23H2.

What are the key properties of 3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?

3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 468.64 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 139825746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).