1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone

C29H33Cl2N3O2 — CID 148973669

IUPAC1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN2CCCCC2)CC1
InChIInChI=1S/C29H33Cl2N3O2/c1-18(35)24-16-32-27-10-7-20(21-14-25(30)29(36)26(31)15-21)13-23(27)28(24)33-22-8-5-19(6-9-22)17-34-11-3-2-4-12-34/h7,10,13-16,19,22,36H,2-6,8-9,11-12,17H2,1H3,(H,32,33)
InChIKeyPUJNBGCOFHSNBG-UHFFFAOYSA-N
MW526.51 g/mol
LogP7.57
Rot. Bonds6

About 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone (PubChem CID 148973669) has the molecular formula C29H33Cl2N3O2 and a molecular weight of 526.51 g/mol. Its IUPAC name is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone
PubChem CID148973669
Molecular FormulaC29H33Cl2N3O2
Molecular Weight526.51 g/mol
Exact Mass525.19
IUPAC Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN2CCCCC2)CC1
InChIInChI=1S/C29H33Cl2N3O2/c1-18(35)24-16-32-27-10-7-20(21-14-25(30)29(36)26(31)15-21)13-23(27)28(24)33-22-8-5-19(6-9-22)17-34-11-3-2-4-12-34/h7,10,13-16,19,22,36H,2-6,8-9,11-12,17H2,1H3,(H,32,33)
InChIKeyPUJNBGCOFHSNBG-UHFFFAOYSA-N
XLogP7.57
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
CID 66716086
cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone
CID 163841876
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-(cyclohexylamino)quinolin-3-yl]ethanone
CID 123548412
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane
CID 161417725
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
CID 66716031
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one
CID 66716872
1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride
CID 162327792
[6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
CID 66716832
1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone
CID 123885042
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride
CID 162337375
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride
CID 86692972
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one
CID 66715365

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone (CID 148973669) is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN2CCCCC2)CC1.
What is the InChIKey of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone?
The InChIKey is PUJNBGCOFHSNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O2/c1-18(35)24-16-32-27-10-7-20(21-14-25(30)29(36)26(31)15-21)13-23(27)28(24)33-22-8-5-19(6-9-22)17-34-11-3-2-4-12-34/h7,10,13-16,19,22,36H,2-6,8-9,11-12,17H2,1H3,(H,32,33).
What are the key properties of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone?
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone has a molecular weight of 526.51 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone is sourced from PubChem (CID 148973669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).