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

C31H36N2O3 — CID 139825531

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

3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 139825531) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is 3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 139825531
• Molecular Formula: C31H36N2O3
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.27
• IUPAC Name: 3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: O=C(C=Cc1cccc(OCC(O)CN2CCC(c3ccc4ccccc4c3)CC2)c1)N1CCCC1
• InChI: InChI=1S/C31H36N2O3/c34-29(23-36-30-9-5-6-24(20-30)10-13-31(35)33-16-3-4-17-33)22-32-18-14-26(15-19-32)28-12-11-25-7-1-2-8-27(25)21-28/h1-2,5-13,20-21,26,29,34H,3-4,14-19,22-23H2
• InChIKey: DARHPUDGPSIJAH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one (CID 139825531) is 3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one.

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

The canonical SMILES for 3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(C=Cc1cccc(OCC(O)CN2CCC(c3ccc4ccccc4c3)CC2)c1)N1CCCC1.

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

The InChIKey is DARHPUDGPSIJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c34-29(23-36-30-9-5-6-24(20-30)10-13-31(35)33-16-3-4-17-33)22-32-18-14-26(15-19-32)28-12-11-25-7-1-2-8-27(25)21-28/h1-2,5-13,20-21,26,29,34H,3-4,14-19,22-23H2.

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

3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 484.64 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 139825531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).