4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one

C30H23Cl2N5O2 — CID 86715667

IUPAC4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2[nH]c(=O)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C30H23Cl2N5O2/c1-36-18-33-17-27(36)30(39,20-5-8-22(31)9-6-20)21-7-12-26-24(16-21)28(32)25(29(38)35-26)15-19-3-10-23(11-4-19)37-14-2-13-34-37/h2-14,16-18,39H,15H2,1H3,(H,35,38)
InChIKeySFTBOBKNJDXTPR-UHFFFAOYSA-N
MW556.45 g/mol
LogP5.63
Rot. Bonds6

About 4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one

4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one (PubChem CID 86715667) has the molecular formula C30H23Cl2N5O2 and a molecular weight of 556.45 g/mol. Its IUPAC name is 4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one
PubChem CID86715667
Molecular FormulaC30H23Cl2N5O2
Molecular Weight556.45 g/mol
Exact Mass555.12
IUPAC Name4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2[nH]c(=O)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C30H23Cl2N5O2/c1-36-18-33-17-27(36)30(39,20-5-8-22(31)9-6-20)21-7-12-26-24(16-21)28(32)25(29(38)35-26)15-19-3-10-23(11-4-19)37-14-2-13-34-37/h2-14,16-18,39H,15H2,1H3,(H,35,38)
InChIKeySFTBOBKNJDXTPR-UHFFFAOYSA-N
XLogP5.63
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-chloro-2-(diethylamino)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 74221201
(4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol
CID 74221327
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 74220546
[4-chloro-2-[methoxy(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 74221073
[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
CID 118006365
[3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 149214140
1-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]azetidin-3-ol
CID 118006186
[4-chloro-2-(3,3-difluoroazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 118006438
6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(2,6-dichlorophenyl)-1H-quinolin-2-one
CID 46237265
6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3,5-dimethylphenyl)-1H-quinolin-2-one
CID 46237411
(3-benzyl-2,4-dimethylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 74220812
6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1H-quinolin-2-one
CID 46237008

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one?
The IUPAC name of 4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one (CID 86715667) is 4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one?
The canonical SMILES for 4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2[nH]c(=O)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1.
What is the InChIKey of 4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one?
The InChIKey is SFTBOBKNJDXTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N5O2/c1-36-18-33-17-27(36)30(39,20-5-8-22(31)9-6-20)21-7-12-26-24(16-21)28(32)25(29(38)35-26)15-19-3-10-23(11-4-19)37-14-2-13-34-37/h2-14,16-18,39H,15H2,1H3,(H,35,38).
What are the key properties of 4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one?
4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one has a molecular weight of 556.45 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 86715667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).