[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol

C32H28Cl2N6O — CID 74221527

IUPAC[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol
SMILESCN(C)c1ccc(C(O)(c2ccc3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)c2cncn2C)cc1
InChIInChI=1S/C32H28Cl2N6O/c1-38(2)24-12-7-22(8-13-24)32(41,29-19-35-20-39(29)3)23-9-14-28-26(18-23)30(33)27(31(34)37-28)17-21-5-10-25(11-6-21)40-16-4-15-36-40/h4-16,18-20,41H,17H2,1-3H3
InChIKeyXJIYGWJODWNNBE-UHFFFAOYSA-N
MW583.52 g/mol
LogP6.40
Rot. Bonds7

About [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol

[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol (PubChem CID 74221527) has the molecular formula C32H28Cl2N6O and a molecular weight of 583.52 g/mol. Its IUPAC name is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol
PubChem CID74221527
Molecular FormulaC32H28Cl2N6O
Molecular Weight583.52 g/mol
Exact Mass582.17
IUPAC Name[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol
SMILESCN(C)c1ccc(C(O)(c2ccc3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)c2cncn2C)cc1
InChIInChI=1S/C32H28Cl2N6O/c1-38(2)24-12-7-22(8-13-24)32(41,29-19-35-20-39(29)3)23-9-14-28-26(18-23)30(33)27(31(34)37-28)17-21-5-10-25(11-6-21)40-16-4-15-36-40/h4-16,18-20,41H,17H2,1-3H3
InChIKeyXJIYGWJODWNNBE-UHFFFAOYSA-N
XLogP6.40
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(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
6-[Hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile
CID 117870010
(3-(4-(1H-Pyrazol-1-yl)benzyl)-4-chloro-2-methoxyquinolin-6-yl)bis(1,2-dimethyl-1H-imidazol-5-yl)methanol
CID 118006127
[4-Chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 118006492
[5-(3-Chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanol
CID 9892477
(3-(4-(1H-Pyrazol-1-yl)benzyl)-4-chloro-2-methoxyquinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 74220546
[4-Chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methanol
CID 74220611
(3-Benzyl-2,4-dichloroquinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 74221196
(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-3-ylmethanol
CID 74222048
(4-Chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-(2,3-dimethylimidazol-4-yl)methanol
CID 74222808
(2,4-Dichloro-3-phenylquinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol
CID 74222810

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol (CID 74221527) is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol is CN(C)c1ccc(C(O)(c2ccc3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)c2cncn2C)cc1.
What is the InChIKey of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol?
The InChIKey is XJIYGWJODWNNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N6O/c1-38(2)24-12-7-22(8-13-24)32(41,29-19-35-20-39(29)3)23-9-14-28-26(18-23)30(33)27(31(34)37-28)17-21-5-10-25(11-6-21)40-16-4-15-36-40/h4-16,18-20,41H,17H2,1-3H3.
What are the key properties of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol?
[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol has a molecular weight of 583.52 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74221527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).