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

C31H27ClN6O3 — CID 74221462

IUPAC[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1ccc(C(O)(c2ccc3nc(OC)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)c2cncn2C)cn1
InChIInChI=1S/C31H27ClN6O3/c1-37-19-33-18-27(37)31(39,22-8-12-28(40-2)34-17-22)21-7-11-26-24(16-21)29(32)25(30(36-26)41-3)15-20-5-9-23(10-6-20)38-14-4-13-35-38/h4-14,16-19,39H,15H2,1-3H3
InChIKeyHRPPXVZQHFXSFY-UHFFFAOYSA-N
MW567.05 g/mol
LogP5.09
Rot. Bonds8

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

[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 74221462) has the molecular formula C31H27ClN6O3 and a molecular weight of 567.05 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
PubChem CID74221462
Molecular FormulaC31H27ClN6O3
Molecular Weight567.05 g/mol
Exact Mass566.18
IUPAC Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1ccc(C(O)(c2ccc3nc(OC)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)c2cncn2C)cn1
InChIInChI=1S/C31H27ClN6O3/c1-37-19-33-18-27(37)31(39,22-8-12-28(40-2)34-17-22)21-7-11-26-24(16-21)29(32)25(30(36-26)41-3)15-20-5-9-23(10-6-20)38-14-4-13-35-38/h4-14,16-19,39H,15H2,1-3H3
InChIKeyHRPPXVZQHFXSFY-UHFFFAOYSA-N
XLogP5.09
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.05
LogP ≤ 55.09
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]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol (CID 74221462) is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol is COc1ccc(C(O)(c2ccc3nc(OC)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)c2cncn2C)cn1.
What is the InChIKey of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is HRPPXVZQHFXSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN6O3/c1-37-19-33-18-27(37)31(39,22-8-12-28(40-2)34-17-22)21-7-11-26-24(16-21)29(32)25(30(36-26)41-3)15-20-5-9-23(10-6-20)38-14-4-13-35-38/h4-14,16-19,39H,15H2,1-3H3.
What are the key properties of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 567.05 g/mol, XLogP of 5.09, 8 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]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74221462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).