6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one

C21H18Cl2N2O3 — CID 91639767

IUPAC6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H18Cl2N2O3/c22-14-3-1-13(2-4-14)21(28)7-9-25(10-8-21)20(27)17-12-24-18-6-5-15(23)11-16(18)19(17)26/h1-6,11-12,28H,7-10H2,(H,24,26)
InChIKeyCTJUHCNPJVKHJX-UHFFFAOYSA-N
MW417.29 g/mol
LogP3.96
Rot. Bonds2

About 6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one

6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one (PubChem CID 91639767) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is 6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one
PubChem CID91639767
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H18Cl2N2O3/c22-14-3-1-13(2-4-14)21(28)7-9-25(10-8-21)20(27)17-12-24-18-6-5-15(23)11-16(18)19(17)26/h1-6,11-12,28H,7-10H2,(H,24,26)
InChIKeyCTJUHCNPJVKHJX-UHFFFAOYSA-N
XLogP3.96
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone
CID 59429643
(5-chloro-1H-indol-3-yl)-piperazin-1-ylmethanone
CID 82277575
(6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 59429659
6-chloro-4-oxo-1H-quinoline-3-carboxamide
CID 601266
7-chloro-3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1H-quinolin-4-one
CID 163312786
4-(5-chloro-1H-indole-3-carbonyl)piperazine-1-carbaldehyde
CID 113205789
(5-chloro-1H-indol-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 113205820
(2-aminophenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
CID 851820
7-chloro-3-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-1H-quinolin-4-one;formic acid
CID 171317052
6-chloro-3-(4-fluorobenzoyl)-1H-quinolin-4-one
CID 22423715
6-chloro-3-(4-methylbenzoyl)-1H-quinolin-4-one
CID 22423707
6-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
CID 59447156

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one?
The IUPAC name of 6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one (CID 91639767) is 6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one is O=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one?
The InChIKey is CTJUHCNPJVKHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c22-14-3-1-13(2-4-14)21(28)7-9-25(10-8-21)20(27)17-12-24-18-6-5-15(23)11-16(18)19(17)26/h1-6,11-12,28H,7-10H2,(H,24,26).
What are the key properties of 6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one?
6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one has a molecular weight of 417.29 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1H-quinolin-4-one is sourced from PubChem (CID 91639767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).