N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide

C28H30N4O — CID 46323629

IUPACN-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide
SMILESCc1ccc(-n2ncc(-c3cc(C(=O)NC4CCCCC4)c4cc(C)ccc4n3)c2C)cc1
InChIInChI=1S/C28H30N4O/c1-18-9-12-22(13-10-18)32-20(3)25(17-29-32)27-16-24(23-15-19(2)11-14-26(23)31-27)28(33)30-21-7-5-4-6-8-21/h9-17,21H,4-8H2,1-3H3,(H,30,33)
InChIKeyQFUTUAXHSHJZKM-UHFFFAOYSA-N
MW438.58 g/mol
LogP6.08
Rot. Bonds4

About N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide

N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide (PubChem CID 46323629) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide
PubChem CID46323629
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC NameN-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide
SMILESCc1ccc(-n2ncc(-c3cc(C(=O)NC4CCCCC4)c4cc(C)ccc4n3)c2C)cc1
InChIInChI=1S/C28H30N4O/c1-18-9-12-22(13-10-18)32-20(3)25(17-29-32)27-16-24(23-15-19(2)11-14-26(23)31-27)28(33)30-21-7-5-4-6-8-21/h9-17,21H,4-8H2,1-3H3,(H,30,33)
InChIKeyQFUTUAXHSHJZKM-UHFFFAOYSA-N
XLogP6.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide?
The IUPAC name of N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide (CID 46323629) is N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide?
The canonical SMILES for N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide is Cc1ccc(-n2ncc(-c3cc(C(=O)NC4CCCCC4)c4cc(C)ccc4n3)c2C)cc1.
What is the InChIKey of N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide?
The InChIKey is QFUTUAXHSHJZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-18-9-12-22(13-10-18)32-20(3)25(17-29-32)27-16-24(23-15-19(2)11-14-26(23)31-27)28(33)30-21-7-5-4-6-8-21/h9-17,21H,4-8H2,1-3H3,(H,30,33).
What are the key properties of N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide?
N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide has a molecular weight of 438.58 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide is sourced from PubChem (CID 46323629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).