[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

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Related Compounds

3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)-
CID 66561902
2-methoxy-5-{4-[1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9979651
5-[4-(1-Butyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-2-methoxy-benzoic acid
CID 10409896
5-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid
CID 10478188
6-methyl-4-oxo-2-(3-(2-(quinolin-2-yl)vinyl)phenyl)-4H-chromene-8-carboxylic acid
CID 10765224
2-(2-(4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)-5-methylbenzoic acid
CID 11166846
6,7,10-Trimethoxy-2-quinolin-6-ylbenzo[h]chromen-4-one
CID 141533894
11-[4-(4-Phenylpiperazin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168272967
11-[3-[4-(2-Fluorophenyl)piperazin-1-yl]propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168283865
11-[3-(4-Phenylpiperazin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168286733
5H-chromeno[4,3-b]pyridin-3-yl(2-hydroxy-5-methylphenyl)methanone
CID 838847
(2-hydroxy-5-methylphenyl)(9-methyl-5H-chromeno[4,3-b]pyridin-3-yl)methanone
CID 902455

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).