1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone

C31H31N3O3 — CID 152957674

About 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone

1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone (PubChem CID 152957674) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone
• PubChem CID: 152957674
• Molecular Formula: C31H31N3O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.24
• IUPAC Name: 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone
• SMILES: O=C(Cc1ccc(Nc2ccc(CC(=O)c3cc[nH]c3)cc2)cc1)c1ccc(N2CCC(O)CC2)cc1
• InChI: InChI=1S/C31H31N3O3/c35-29-14-17-34(18-15-29)28-11-5-24(6-12-28)30(36)19-22-1-7-26(8-2-22)33-27-9-3-23(4-10-27)20-31(37)25-13-16-32-21-25/h1-13,16,21,29,32-33,35H,14-15,17-20H2
• InChIKey: UPYHABCLJHMVQD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone?

The IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone (CID 152957674) is 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone.

What is the SMILES notation for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone?

The canonical SMILES for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone is O=C(Cc1ccc(Nc2ccc(CC(=O)c3cc[nH]c3)cc2)cc1)c1ccc(N2CCC(O)CC2)cc1.

What is the InChIKey of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone?

The InChIKey is UPYHABCLJHMVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c35-29-14-17-34(18-15-29)28-11-5-24(6-12-28)30(36)19-22-1-7-26(8-2-22)33-27-9-3-23(4-10-27)20-31(37)25-13-16-32-21-25/h1-13,16,21,29,32-33,35H,14-15,17-20H2.

What are the key properties of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone?

1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone has a molecular weight of 493.61 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone is sourced from PubChem (CID 152957674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).