[4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol

C29H28ClN5O — CID 86716129

IUPAC[4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc2c(Cl)c1-c1ccccc1
InChIInChI=1S/C29H28ClN5O/c1-4-35(5-2)28-26(20-9-7-6-8-10-20)27(30)23-17-22(11-12-24(23)33-28)29(36,21-13-15-31-16-14-21)25-18-32-19-34(25)3/h6-19,36H,4-5H2,1-3H3
InChIKeyZMPXWZZDDXVRPJ-UHFFFAOYSA-N
MW498.03 g/mol
LogP5.81
Rot. Bonds7

About [4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol

[4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol (PubChem CID 86716129) has the molecular formula C29H28ClN5O and a molecular weight of 498.03 g/mol. Its IUPAC name is [4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol.

Molecular Properties

Compound Name[4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
PubChem CID86716129
Molecular FormulaC29H28ClN5O
Molecular Weight498.03 g/mol
Exact Mass497.20
IUPAC Name[4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc2c(Cl)c1-c1ccccc1
InChIInChI=1S/C29H28ClN5O/c1-4-35(5-2)28-26(20-9-7-6-8-10-20)27(30)23-17-22(11-12-24(23)33-28)29(36,21-13-15-31-16-14-21)25-18-32-19-34(25)3/h6-19,36H,4-5H2,1-3H3
InChIKeyZMPXWZZDDXVRPJ-UHFFFAOYSA-N
XLogP5.81
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol
CID 138115387
(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-(2-methyl-4-pyridinyl)methanol
CID 74222221
(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-quinolin-4-ylmethanol
CID 117869728
[4-Chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol
CID 118022419
(4-Chloro-2-methoxy-3-((4-(trifluoromethyl)piperidin-1-yl)methyl)quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(2-(trifluoromethyl)pyridin-4-yl)methanol
CID 118022425
(4-Chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(6-(trifluoromethyl)pyridin-3-yl)methanol
CID 74221008
4-[[4-Chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile
CID 74221009
(3-Benzyl-2,4-dichloroquinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 74221196
(4-Chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 74221267
(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-3-ylmethanol
CID 74222048
(4-Chloro-2-methoxy-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
CID 74222308
(4-Chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-(2,3-dimethylimidazol-4-yl)methanol
CID 74222808

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol?
The IUPAC name of [4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol (CID 86716129) is [4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol.
What is the SMILES notation for [4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol?
The canonical SMILES for [4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol is CCN(CC)c1nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc2c(Cl)c1-c1ccccc1.
What is the InChIKey of [4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol?
The InChIKey is ZMPXWZZDDXVRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O/c1-4-35(5-2)28-26(20-9-7-6-8-10-20)27(30)23-17-22(11-12-24(23)33-28)29(36,21-13-15-31-16-14-21)25-18-32-19-34(25)3/h6-19,36H,4-5H2,1-3H3.
What are the key properties of [4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol?
[4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol has a molecular weight of 498.03 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(diethylamino)-3-phenylquinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol is sourced from PubChem (CID 86716129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).