[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C31H30ClN7O2 — CID 118006127

IUPAC[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C31H30ClN7O2/c1-19-33-17-27(37(19)3)31(40,28-18-34-20(2)38(28)4)22-9-12-26-24(16-22)29(32)25(30(36-26)41-5)15-21-7-10-23(11-8-21)39-14-6-13-35-39/h6-14,16-18,40H,15H2,1-5H3
InChIKeySTCBIFUVWBDNPX-UHFFFAOYSA-N
MW568.08 g/mol
LogP5.04
Rot. Bonds7

About [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118006127) has the molecular formula C31H30ClN7O2 and a molecular weight of 568.08 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
PubChem CID118006127
Molecular FormulaC31H30ClN7O2
Molecular Weight568.08 g/mol
Exact Mass567.21
IUPAC Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C31H30ClN7O2/c1-19-33-17-27(37(19)3)31(40,28-18-34-20(2)38(28)4)22-9-12-26-24(16-22)29(32)25(30(36-26)41-5)15-21-7-10-23(11-8-21)39-14-6-13-35-39/h6-14,16-18,40H,15H2,1-5H3
InChIKeySTCBIFUVWBDNPX-UHFFFAOYSA-N
XLogP5.04
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.08
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118006127) is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The InChIKey is STCBIFUVWBDNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O2/c1-19-33-17-27(37(19)3)31(40,28-18-34-20(2)38(28)4)22-9-12-26-24(16-22)29(32)25(30(36-26)41-5)15-21-7-10-23(11-8-21)39-14-6-13-35-39/h6-14,16-18,40H,15H2,1-5H3.
What are the key properties of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 568.08 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118006127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).