[3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

C31H30Cl2N4O — CID 149214140

IUPAC[3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccccc1
InChIInChI=1S/C31H30Cl2N4O/c1-4-37(5-2)30-26(17-21-9-7-6-8-10-21)29(33)25-18-23(13-16-27(25)35-30)31(38,28-19-34-20-36(28)3)22-11-14-24(32)15-12-22/h6-16,18-20,38H,4-5,17H2,1-3H3
InChIKeyXHDUZHXCTXTVLA-UHFFFAOYSA-N
MW545.51 g/mol
LogP7.00
Rot. Bonds8

About [3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

[3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 149214140) has the molecular formula C31H30Cl2N4O and a molecular weight of 545.51 g/mol. Its IUPAC name is [3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
PubChem CID149214140
Molecular FormulaC31H30Cl2N4O
Molecular Weight545.51 g/mol
Exact Mass544.18
IUPAC Name[3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccccc1
InChIInChI=1S/C31H30Cl2N4O/c1-4-37(5-2)30-26(17-21-9-7-6-8-10-21)29(33)25-18-23(13-16-27(25)35-30)31(38,28-19-34-20-36(28)3)22-11-14-24(32)15-12-22/h6-16,18-20,38H,4-5,17H2,1-3H3
InChIKeyXHDUZHXCTXTVLA-UHFFFAOYSA-N
XLogP7.00
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(3-benzyl-2,4-dimethylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 74220812
(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-3-phenylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 118014397
[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 118022713
4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]-1H-quinolin-2-one
CID 86715667
[4-chloro-2-ethyl-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(4-ethylphenyl)-(3-methylimidazol-4-yl)methanol
CID 138637460
[4-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 118006170
[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;(4-chloro-2-ethoxy-3-phenoxyquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;(4-chlorophenyl)-(2,4-dichloro-3-phenoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol;(2,4-dichloro-3-phenoxyquinolin-6-yl)-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
CID 162256615
[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-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 23577718

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (CID 149214140) is [3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is CCN(CC)c1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccccc1.
What is the InChIKey of [3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is XHDUZHXCTXTVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O/c1-4-37(5-2)30-26(17-21-9-7-6-8-10-21)29(33)25-18-23(13-16-27(25)35-30)31(38,28-19-34-20-36(28)3)22-11-14-24(32)15-12-22/h6-16,18-20,38H,4-5,17H2,1-3H3.
What are the key properties of [3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
[3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 545.51 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 149214140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).