6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile

C34H24N8O — CID 74221012

IUPAC6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile
SMILESCc1cc(C(O)(c2ccc(C#N)cc2)c2cncn2C)cc2c(C#N)c(Cc3ccc(-n4cccn4)cc3)c(C#N)nc12
InChIInChI=1S/C34H24N8O/c1-22-14-26(34(43,32-20-38-21-41(32)2)25-8-4-24(17-35)5-9-25)16-29-30(18-36)28(31(19-37)40-33(22)29)15-23-6-10-27(11-7-23)42-13-3-12-39-42/h3-14,16,20-21,43H,15H2,1-2H3
InChIKeyPMHUAAAZNHFYTO-UHFFFAOYSA-N
MW560.62 g/mol
LogP4.95
Rot. Bonds6

About 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile

6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile (PubChem CID 74221012) has the molecular formula C34H24N8O and a molecular weight of 560.62 g/mol. Its IUPAC name is 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile.

Molecular Properties

Compound Name6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile
PubChem CID74221012
Molecular FormulaC34H24N8O
Molecular Weight560.62 g/mol
Exact Mass560.21
IUPAC Name6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile
SMILESCc1cc(C(O)(c2ccc(C#N)cc2)c2cncn2C)cc2c(C#N)c(Cc3ccc(-n4cccn4)cc3)c(C#N)nc12
InChIInChI=1S/C34H24N8O/c1-22-14-26(34(43,32-20-38-21-41(32)2)25-8-4-24(17-35)5-9-25)16-29-30(18-36)28(31(19-37)40-33(22)29)15-23-6-10-27(11-7-23)42-13-3-12-39-42/h3-14,16,20-21,43H,15H2,1-2H3
InChIKeyPMHUAAAZNHFYTO-UHFFFAOYSA-N
XLogP4.95
TPSA140.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile?
The IUPAC name of 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile (CID 74221012) is 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile.
What is the SMILES notation for 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile?
The canonical SMILES for 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile is Cc1cc(C(O)(c2ccc(C#N)cc2)c2cncn2C)cc2c(C#N)c(Cc3ccc(-n4cccn4)cc3)c(C#N)nc12.
What is the InChIKey of 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile?
The InChIKey is PMHUAAAZNHFYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N8O/c1-22-14-26(34(43,32-20-38-21-41(32)2)25-8-4-24(17-35)5-9-25)16-29-30(18-36)28(31(19-37)40-33(22)29)15-23-6-10-27(11-7-23)42-13-3-12-39-42/h3-14,16,20-21,43H,15H2,1-2H3.
What are the key properties of 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile?
6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile has a molecular weight of 560.62 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile is sourced from PubChem (CID 74221012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).