[2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone

C31H32N2O4 — CID 21198021

IUPAC[2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone
SMILESCc1ccc(OCCC(O)N2CCC(O)(c3cnc4ccccc4c3)CC2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C31H32N2O4/c1-22-11-12-28(26(19-22)30(35)23-7-3-2-4-8-23)37-18-13-29(34)33-16-14-31(36,15-17-33)25-20-24-9-5-6-10-27(24)32-21-25/h2-12,19-21,29,34,36H,13-18H2,1H3
InChIKeyOODJTQFENQOOQA-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.85
Rot. Bonds8

About [2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone

[2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone (PubChem CID 21198021) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is [2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone
PubChem CID21198021
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name[2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone
SMILESCc1ccc(OCCC(O)N2CCC(O)(c3cnc4ccccc4c3)CC2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C31H32N2O4/c1-22-11-12-28(26(19-22)30(35)23-7-3-2-4-8-23)37-18-13-29(34)33-16-14-31(36,15-17-33)25-20-24-9-5-6-10-27(24)32-21-25/h2-12,19-21,29,34,36H,13-18H2,1H3
InChIKeyOODJTQFENQOOQA-UHFFFAOYSA-N
XLogP4.85
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone?
The IUPAC name of [2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone (CID 21198021) is [2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone.
What is the SMILES notation for [2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone?
The canonical SMILES for [2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone is Cc1ccc(OCCC(O)N2CCC(O)(c3cnc4ccccc4c3)CC2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of [2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone?
The InChIKey is OODJTQFENQOOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-22-11-12-28(26(19-22)30(35)23-7-3-2-4-8-23)37-18-13-29(34)33-16-14-31(36,15-17-33)25-20-24-9-5-6-10-27(24)32-21-25/h2-12,19-21,29,34,36H,13-18H2,1H3.
What are the key properties of [2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone?
[2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone has a molecular weight of 496.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone is sourced from PubChem (CID 21198021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).