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

C30H28ClN7O2 — CID 74220881

IUPAC[4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2c(C)cc(C(O)(c3cncn3C)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C30H28ClN7O2/c1-19-12-21(30(39,25-15-32-17-36(25)2)26-16-33-18-37(26)3)14-23-27(31)24(29(40-4)35-28(19)23)13-20-6-8-22(9-7-20)38-11-5-10-34-38/h5-12,14-18,39H,13H2,1-4H3
InChIKeyJDQYMOPCYYLDBR-UHFFFAOYSA-N
MW554.05 g/mol
LogP4.73
Rot. Bonds7

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

[4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol (PubChem CID 74220881) has the molecular formula C30H28ClN7O2 and a molecular weight of 554.05 g/mol. Its IUPAC name is [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol
PubChem CID74220881
Molecular FormulaC30H28ClN7O2
Molecular Weight554.05 g/mol
Exact Mass553.20
IUPAC Name[4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2c(C)cc(C(O)(c3cncn3C)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C30H28ClN7O2/c1-19-12-21(30(39,25-15-32-17-36(25)2)26-16-33-18-37(26)3)14-23-27(31)24(29(40-4)35-28(19)23)13-20-6-8-22(9-7-20)38-11-5-10-34-38/h5-12,14-18,39H,13H2,1-4H3
InChIKeyJDQYMOPCYYLDBR-UHFFFAOYSA-N
XLogP4.73
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.05
LogP ≤ 54.73
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-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol (CID 74220881) is [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(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]-bis(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol is COc1nc2c(C)cc(C(O)(c3cncn3C)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]-bis(3-methylimidazol-4-yl)methanol?
The InChIKey is JDQYMOPCYYLDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O2/c1-19-12-21(30(39,25-15-32-17-36(25)2)26-16-33-18-37(26)3)14-23-27(31)24(29(40-4)35-28(19)23)13-20-6-8-22(9-7-20)38-11-5-10-34-38/h5-12,14-18,39H,13H2,1-4H3.
What are the key properties of [4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol has a molecular weight of 554.05 g/mol, XLogP of 4.73, 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-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74220881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).