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

C27H32Cl3N3O2 — CID 66716031

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

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride (PubChem CID 66716031) 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-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
• PubChem CID: 66716031
• Molecular Formula: C27H32Cl3N3O2
• Molecular Weight: 536.93 g/mol
• Exact Mass: 535.16
• IUPAC Name: 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
• SMILES: CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1N[C@H]1CCC[C@H](CCN(C)C)C1.Cl
• InChI: InChI=1S/C27H31Cl2N3O2.ClH/c1-16(33)22-15-30-25-8-7-18(19-13-23(28)27(34)24(29)14-19)12-21(25)26(22)31-20-6-4-5-17(11-20)9-10-32(2)3;/h7-8,12-15,17,20,34H,4-6,9-11H2,1-3H3,(H,30,31);1H/t17-,20+;/m1./s1
• InChIKey: ASFNDPPHFFVZMM-XLCHORMMSA-N
• XLogP: 7.46
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.93
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride?

The IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride (CID 66716031) is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride.

What is the SMILES notation for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride?

The canonical SMILES for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride is CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1N[C@H]1CCC[C@H](CCN(C)C)C1.Cl.

What is the InChIKey of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride?

The InChIKey is ASFNDPPHFFVZMM-XLCHORMMSA-N. The full InChI is InChI=1S/C27H31Cl2N3O2.ClH/c1-16(33)22-15-30-25-8-7-18(19-13-23(28)27(34)24(29)14-19)12-21(25)26(22)31-20-6-4-5-17(11-20)9-10-32(2)3;/h7-8,12-15,17,20,34H,4-6,9-11H2,1-3H3,(H,30,31);1H/t17-,20+;/m1./s1.

What are the key properties of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride?

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[(1S,3R)-3-[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-[[(1S,3R)-3-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride is sourced from PubChem (CID 66716031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).