[4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

C32H27Cl2N5O2 — CID 74221530

IUPAC[4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2c(C)cc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C32H27Cl2N5O2/c1-20-15-23(32(40,28-18-35-19-38(28)2)22-7-9-24(33)10-8-22)17-26-29(34)27(31(41-3)37-30(20)26)16-21-5-11-25(12-6-21)39-14-4-13-36-39/h4-15,17-19,40H,16H2,1-3H3
InChIKeyHPZHEYVXVBLMSC-UHFFFAOYSA-N
MW584.51 g/mol
LogP6.65
Rot. Bonds7

About [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

[4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 74221530) has the molecular formula C32H27Cl2N5O2 and a molecular weight of 584.51 g/mol. Its IUPAC name is [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
PubChem CID74221530
Molecular FormulaC32H27Cl2N5O2
Molecular Weight584.51 g/mol
Exact Mass583.15
IUPAC Name[4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2c(C)cc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C32H27Cl2N5O2/c1-20-15-23(32(40,28-18-35-19-38(28)2)22-7-9-24(33)10-8-22)17-26-29(34)27(31(41-3)37-30(20)26)16-21-5-11-25(12-6-21)39-14-4-13-36-39/h4-15,17-19,40H,16H2,1-3H3
InChIKeyHPZHEYVXVBLMSC-UHFFFAOYSA-N
XLogP6.65
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.51
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (CID 74221530) is [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is COc1nc2c(C)cc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is HPZHEYVXVBLMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2N5O2/c1-20-15-23(32(40,28-18-35-19-38(28)2)22-7-9-24(33)10-8-22)17-26-29(34)27(31(41-3)37-30(20)26)16-21-5-11-25(12-6-21)39-14-4-13-36-39/h4-15,17-19,40H,16H2,1-3H3.
What are the key properties of [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 584.51 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74221530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).