1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone

C29H28Cl2N4O2 — CID 66716154

IUPAC1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C29H28Cl2N4O2/c1-18(36)24-16-32-27-8-5-20(21-14-25(30)29(37)26(31)15-21)13-23(27)28(24)33-22-6-3-19(4-7-22)17-35-11-9-34(2)10-12-35/h3-8,13-16,37H,9-12,17H2,1-2H3,(H,32,33)
InChIKeyMCXCGUUJSUETLW-UHFFFAOYSA-N
MW535.48 g/mol
LogP6.61
Rot. Bonds6

About 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone (PubChem CID 66716154) has the molecular formula C29H28Cl2N4O2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone
PubChem CID66716154
Molecular FormulaC29H28Cl2N4O2
Molecular Weight535.48 g/mol
Exact Mass534.16
IUPAC Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C29H28Cl2N4O2/c1-18(36)24-16-32-27-8-5-20(21-14-25(30)29(37)26(31)15-21)13-23(27)28(24)33-22-6-3-19(4-7-22)17-35-11-9-34(2)10-12-35/h3-8,13-16,37H,9-12,17H2,1-2H3,(H,32,33)
InChIKeyMCXCGUUJSUETLW-UHFFFAOYSA-N
XLogP6.61
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone (CID 66716154) is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone?
The InChIKey is MCXCGUUJSUETLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O2/c1-18(36)24-16-32-27-8-5-20(21-14-25(30)29(37)26(31)15-21)13-23(27)28(24)33-22-6-3-19(4-7-22)17-35-11-9-34(2)10-12-35/h3-8,13-16,37H,9-12,17H2,1-2H3,(H,32,33).
What are the key properties of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone?
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone has a molecular weight of 535.48 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone is sourced from PubChem (CID 66716154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).