1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride

C26H32ClN3O2 — CID 162327792

IUPAC1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride
SMILESCC(=O)c1cnc2ccc(-c3ccc(O)cc3)cc2c1NC1CCC(CN(C)C)CC1.Cl
InChIInChI=1S/C26H31N3O2.ClH/c1-17(30)24-15-27-25-13-8-20(19-6-11-22(31)12-7-19)14-23(25)26(24)28-21-9-4-18(5-10-21)16-29(2)3;/h6-8,11-15,18,21,31H,4-5,9-10,16H2,1-3H3,(H,27,28);1H
InChIKeyQNABUCCGOOXRFW-UHFFFAOYSA-N
MW454.01 g/mol
LogP5.76
Rot. Bonds6

About 1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride

1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride (PubChem CID 162327792) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is 1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride
PubChem CID162327792
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride
SMILESCC(=O)c1cnc2ccc(-c3ccc(O)cc3)cc2c1NC1CCC(CN(C)C)CC1.Cl
InChIInChI=1S/C26H31N3O2.ClH/c1-17(30)24-15-27-25-13-8-20(19-6-11-22(31)12-7-19)14-23(25)26(24)28-21-9-4-18(5-10-21)16-29(2)3;/h6-8,11-15,18,21,31H,4-5,9-10,16H2,1-3H3,(H,27,28);1H
InChIKeyQNABUCCGOOXRFW-UHFFFAOYSA-N
XLogP5.76
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride with MolForge

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Related Compounds

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-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
CID 66716086
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one
CID 66716872
[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
CID 66715679
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride
CID 162337375
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one
CID 66715365
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone
CID 148973669
1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-pyrimidin-5-yl-1,5-naphthyridin-3-yl]ethanone
CID 141407148
1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-methoxyphenyl)-1,5-naphthyridin-3-yl]ethanone
CID 71666639
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-chloro-5-fluoro-4-hydroxyphenyl)-4-(cyclohexylamino)quinolin-3-yl]ethanone
CID 123548412
1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone
CID 142770908

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride (CID 162327792) is 1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride is CC(=O)c1cnc2ccc(-c3ccc(O)cc3)cc2c1NC1CCC(CN(C)C)CC1.Cl.
What is the InChIKey of 1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride?
The InChIKey is QNABUCCGOOXRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2.ClH/c1-17(30)24-15-27-25-13-8-20(19-6-11-22(31)12-7-19)14-23(25)26(24)28-21-9-4-18(5-10-21)16-29(2)3;/h6-8,11-15,18,21,31H,4-5,9-10,16H2,1-3H3,(H,27,28);1H.
What are the key properties of 1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride?
1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride has a molecular weight of 454.01 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride is sourced from PubChem (CID 162327792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).