1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one

C26H29Cl2N3O — CID 123254020

IUPAC1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one
SMILESCC1CCC(Nc2c(C(=O)C(C)C)cnc3ccc(-c4cc(Cl)c(N)c(Cl)c4)cc23)CC1
InChIInChI=1S/C26H29Cl2N3O/c1-14(2)26(32)20-13-30-23-9-6-16(17-11-21(27)24(29)22(28)12-17)10-19(23)25(20)31-18-7-4-15(3)5-8-18/h6,9-15,18H,4-5,7-8,29H2,1-3H3,(H,30,31)
InChIKeyKDCAHTKXJKLXAX-UHFFFAOYSA-N
MW470.44 g/mol
LogP7.62
Rot. Bonds5

About 1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one

1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one (PubChem CID 123254020) has the molecular formula C26H29Cl2N3O and a molecular weight of 470.44 g/mol. Its IUPAC name is 1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one
PubChem CID123254020
Molecular FormulaC26H29Cl2N3O
Molecular Weight470.44 g/mol
Exact Mass469.17
IUPAC Name1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one
SMILESCC1CCC(Nc2c(C(=O)C(C)C)cnc3ccc(-c4cc(Cl)c(N)c(Cl)c4)cc23)CC1
InChIInChI=1S/C26H29Cl2N3O/c1-14(2)26(32)20-13-30-23-9-6-16(17-11-21(27)24(29)22(28)12-17)10-19(23)25(20)31-18-7-4-15(3)5-8-18/h6,9-15,18H,4-5,7-8,29H2,1-3H3,(H,30,31)
InChIKeyKDCAHTKXJKLXAX-UHFFFAOYSA-N
XLogP7.62
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-(cyclohexylamino)quinolin-3-yl]ethanone
CID 123548412
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-(3,5-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-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone
CID 148973669
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one
CID 86692935
[4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone
CID 87121152
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
CID 66716086
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane
CID 161417725
4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol
CID 66716348
4-[(4-methylcyclohexyl)amino]quinoline-3-carboxylic acid
CID 63510528
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one (CID 123254020) is 1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one is CC1CCC(Nc2c(C(=O)C(C)C)cnc3ccc(-c4cc(Cl)c(N)c(Cl)c4)cc23)CC1.
What is the InChIKey of 1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one?
The InChIKey is KDCAHTKXJKLXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O/c1-14(2)26(32)20-13-30-23-9-6-16(17-11-21(27)24(29)22(28)12-17)10-19(23)25(20)31-18-7-4-15(3)5-8-18/h6,9-15,18H,4-5,7-8,29H2,1-3H3,(H,30,31).
What are the key properties of 1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one?
1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one has a molecular weight of 470.44 g/mol, XLogP of 7.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-amino-3,5-dichlorophenyl)-4-[(4-methylcyclohexyl)amino]quinolin-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 123254020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).