1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane

C27H33ClFN3O2 — CID 161417725

IUPAC1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane
SMILESC.CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1
InChIInChI=1S/C26H29ClFN3O2.CH4/c1-15(32)21-13-29-24-9-6-17(18-11-22(27)26(33)23(28)12-18)10-20(24)25(21)30-19-7-4-16(5-8-19)14-31(2)3;/h6,9-13,16,19,33H,4-5,7-8,14H2,1-3H3,(H,29,30);1H4
InChIKeyVWHQCNTWLNSSIJ-UHFFFAOYSA-N
MW486.03 g/mol
LogP6.77
Rot. Bonds6

About 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane

1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane (PubChem CID 161417725) has the molecular formula C27H33ClFN3O2 and a molecular weight of 486.03 g/mol. Its IUPAC name is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane.

Molecular Properties

Compound Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane
PubChem CID161417725
Molecular FormulaC27H33ClFN3O2
Molecular Weight486.03 g/mol
Exact Mass485.22
IUPAC Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane
SMILESC.CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1
InChIInChI=1S/C26H29ClFN3O2.CH4/c1-15(32)21-13-29-24-9-6-17(18-11-22(27)26(33)23(28)12-18)10-20(24)25(21)30-19-7-4-16(5-8-19)14-31(2)3;/h6,9-13,16,19,33H,4-5,7-8,14H2,1-3H3,(H,29,30);1H4
InChIKeyVWHQCNTWLNSSIJ-UHFFFAOYSA-N
XLogP6.77
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.03
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane 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]propan-2-one
CID 66715365
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-(cyclohexylamino)quinolin-3-yl]ethanone
CID 123548412
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one
CID 66716872
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
CID 66716086
1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-hydroxyphenyl)quinolin-3-yl]ethanone;hydrochloride
CID 162327792
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone
CID 148973669
[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-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
CID 66716031
1-[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone
CID 123885042
tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 86692954
tert-butyl N-[4-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 86692904
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
CID 87121195

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane?
The IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane (CID 161417725) is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane.
What is the SMILES notation for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane?
The canonical SMILES for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane is C.CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1.
What is the InChIKey of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane?
The InChIKey is VWHQCNTWLNSSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O2.CH4/c1-15(32)21-13-29-24-9-6-17(18-11-22(27)26(33)23(28)12-18)10-20(24)25(21)30-19-7-4-16(5-8-19)14-31(2)3;/h6,9-13,16,19,33H,4-5,7-8,14H2,1-3H3,(H,29,30);1H4.
What are the key properties of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane?
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane has a molecular weight of 486.03 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane is sourced from PubChem (CID 161417725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).