1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride

C27H32Cl3N3O2 — CID 66716086

IUPAC1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1.Cl
InChIInChI=1S/C27H31Cl2N3O2.ClH/c1-16(33)22-15-30-25-9-6-18(19-13-23(28)27(34)24(29)14-19)12-21(25)26(22)31-20-7-4-17(5-8-20)10-11-32(2)3;/h6,9,12-15,17,20,34H,4-5,7-8,10-11H2,1-3H3,(H,30,31);1H
InChIKeyPTQHJZRLWPZKDL-UHFFFAOYSA-N
MW536.93 g/mol
LogP7.46
Rot. Bonds7

About 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride (PubChem CID 66716086) has the molecular formula C27H32Cl3N3O2 and a molecular weight of 536.93 g/mol. Its IUPAC name is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
PubChem CID66716086
Molecular FormulaC27H32Cl3N3O2
Molecular Weight536.93 g/mol
Exact Mass535.16
IUPAC Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1.Cl
InChIInChI=1S/C27H31Cl2N3O2.ClH/c1-16(33)22-15-30-25-9-6-18(19-13-23(28)27(34)24(29)14-19)12-21(25)26(22)31-20-7-4-17(5-8-20)10-11-32(2)3;/h6,9,12-15,17,20,34H,4-5,7-8,10-11H2,1-3H3,(H,30,31);1H
InChIKeyPTQHJZRLWPZKDL-UHFFFAOYSA-N
XLogP7.46
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.93
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride?
The IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride (CID 66716086) is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride is CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1.Cl.
What is the InChIKey of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride?
The InChIKey is PTQHJZRLWPZKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O2.ClH/c1-16(33)22-15-30-25-9-6-18(19-13-23(28)27(34)24(29)14-19)12-21(25)26(22)31-20-7-4-17(5-8-20)10-11-32(2)3;/h6,9,12-15,17,20,34H,4-5,7-8,10-11H2,1-3H3,(H,30,31);1H.
What are the key properties of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride?
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride has a molecular weight of 536.93 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride is sourced from PubChem (CID 66716086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).