[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride

C31H39Cl2N3O3 — CID 162337375

IUPAC[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride
SMILESCOc1cc(-c2ccc3ncc(C(=O)C4CCCC4)c(NC4CCC(CN(C)C)CC4)c3c2)cc(Cl)c1O.Cl
InChIInChI=1S/C31H38ClN3O3.ClH/c1-35(2)18-19-8-11-23(12-9-19)34-29-24-14-21(22-15-26(32)31(37)28(16-22)38-3)10-13-27(24)33-17-25(29)30(36)20-6-4-5-7-20;/h10,13-17,19-20,23,37H,4-9,11-12,18H2,1-3H3,(H,33,34);1H
InChIKeyXOSARCKHKUZPRB-UHFFFAOYSA-N
MW572.58 g/mol
LogP7.60
Rot. Bonds8

About [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride

[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride (PubChem CID 162337375) has the molecular formula C31H39Cl2N3O3 and a molecular weight of 572.58 g/mol. Its IUPAC name is [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride.

Molecular Properties

Compound Name[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride
PubChem CID162337375
Molecular FormulaC31H39Cl2N3O3
Molecular Weight572.58 g/mol
Exact Mass571.24
IUPAC Name[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride
SMILESCOc1cc(-c2ccc3ncc(C(=O)C4CCCC4)c(NC4CCC(CN(C)C)CC4)c3c2)cc(Cl)c1O.Cl
InChIInChI=1S/C31H38ClN3O3.ClH/c1-35(2)18-19-8-11-23(12-9-19)34-29-24-14-21(22-15-26(32)31(37)28(16-22)38-3)10-13-27(24)33-17-25(29)30(36)20-6-4-5-7-20;/h10,13-17,19-20,23,37H,4-9,11-12,18H2,1-3H3,(H,33,34);1H
InChIKeyXOSARCKHKUZPRB-UHFFFAOYSA-N
XLogP7.60
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one
CID 66716872
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane
CID 161417725
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one
CID 86692935
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
CID 66716086
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 66715804
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one
CID 66715365
1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride
CID 162327792
cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone
CID 163841876
[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
CID 66715679
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one
CID 66715306
[4-[[3-(cyclopropanecarbonyl)-6-(4-hydroxy-3-methoxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamic acid
CID 66716011
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone
CID 148973669

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride?
The IUPAC name of [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride (CID 162337375) is [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride.
What is the SMILES notation for [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride?
The canonical SMILES for [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride is COc1cc(-c2ccc3ncc(C(=O)C4CCCC4)c(NC4CCC(CN(C)C)CC4)c3c2)cc(Cl)c1O.Cl.
What is the InChIKey of [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride?
The InChIKey is XOSARCKHKUZPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O3.ClH/c1-35(2)18-19-8-11-23(12-9-19)34-29-24-14-21(22-15-26(32)31(37)28(16-22)38-3)10-13-27(24)33-17-25(29)30(36)20-6-4-5-7-20;/h10,13-17,19-20,23,37H,4-9,11-12,18H2,1-3H3,(H,33,34);1H.
What are the key properties of [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride?
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride has a molecular weight of 572.58 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride is sourced from PubChem (CID 162337375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).