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

C33H31ClN6O2 — CID 74221528

IUPAC[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(N(C)C)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C33H31ClN6O2/c1-38(2)25-13-8-23(9-14-25)33(41,30-20-35-21-39(30)3)24-10-15-29-27(19-24)31(34)28(32(37-29)42-4)18-22-6-11-26(12-7-22)40-17-5-16-36-40/h5-17,19-21,41H,18H2,1-4H3
InChIKeyHTRJODMUEHDFAM-UHFFFAOYSA-N
MW579.10 g/mol
LogP5.76
Rot. Bonds8

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

[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol (PubChem CID 74221528) has the molecular formula C33H31ClN6O2 and a molecular weight of 579.10 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol
PubChem CID74221528
Molecular FormulaC33H31ClN6O2
Molecular Weight579.10 g/mol
Exact Mass578.22
IUPAC Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(N(C)C)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C33H31ClN6O2/c1-38(2)25-13-8-23(9-14-25)33(41,30-20-35-21-39(30)3)24-10-15-29-27(19-24)31(34)28(32(37-29)42-4)18-22-6-11-26(12-7-22)40-17-5-16-36-40/h5-17,19-21,41H,18H2,1-4H3
InChIKeyHTRJODMUEHDFAM-UHFFFAOYSA-N
XLogP5.76
TPSA81.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
(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
[4-Chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethylpyridin-3-yl)-(3-methyltriazol-4-yl)methanol
CID 118022257
[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
US10201546, Example 136a
CID 118023050
(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-(4-(1H-Pyrazol-1-yl)benzyl)-4-chloro-2-methoxyquinolin-6-yl)bis(1-methyl-1H-1,2,3-triazol-5-yl)methanol
CID 74220947
(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

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol (CID 74221528) is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(N(C)C)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol?
The InChIKey is HTRJODMUEHDFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN6O2/c1-38(2)25-13-8-23(9-14-25)33(41,30-20-35-21-39(30)3)24-10-15-29-27(19-24)31(34)28(32(37-29)42-4)18-22-6-11-26(12-7-22)40-17-5-16-36-40/h5-17,19-21,41H,18H2,1-4H3.
What are the key properties of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol has a molecular weight of 579.10 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74221528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).