1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone

C33H35N3O3 — CID 149411536

About 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone

1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone (PubChem CID 149411536) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone
• PubChem CID: 149411536
• Molecular Formula: C33H35N3O3
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.27
• IUPAC Name: 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone
• SMILES: Cc1cc(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4cccn4C)cc3)cc2)ccc1N1CCC(O)CC1
• InChI: InChI=1S/C33H35N3O3/c1-23-20-26(9-14-30(23)36-18-15-29(37)16-19-36)32(38)21-24-5-10-27(11-6-24)34-28-12-7-25(8-13-28)22-33(39)31-4-3-17-35(31)2/h3-14,17,20,29,34,37H,15-16,18-19,21-22H2,1-2H3
• InChIKey: YRIWFJTZLUVDDQ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone?

The IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone (CID 149411536) is 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone.

What is the SMILES notation for 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone?

The canonical SMILES for 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone is Cc1cc(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4cccn4C)cc3)cc2)ccc1N1CCC(O)CC1.

What is the InChIKey of 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone?

The InChIKey is YRIWFJTZLUVDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-23-20-26(9-14-30(23)36-18-15-29(37)16-19-36)32(38)21-24-5-10-27(11-6-24)34-28-12-7-25(8-13-28)22-33(39)31-4-3-17-35(31)2/h3-14,17,20,29,34,37H,15-16,18-19,21-22H2,1-2H3.

What are the key properties of 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone?

1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone has a molecular weight of 521.66 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]-2-[4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]ethanone is sourced from PubChem (CID 149411536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).