N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide

C28H27N5O3 — CID 108746795

IUPACN-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)Nc1c(C#N)cnn1-c1cc(C)c2cc(C)cc(C)c2n1
InChIInChI=1S/C28H27N5O3/c1-16-6-8-24(36-5)22(11-16)23(34)7-9-26(35)32-28-20(14-29)15-30-33(28)25-13-18(3)21-12-17(2)10-19(4)27(21)31-25/h6,8,10-13,15H,7,9H2,1-5H3,(H,32,35)
InChIKeyXOAOQONTIUBXES-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.14
Rot. Bonds7

About N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide

N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide (PubChem CID 108746795) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
PubChem CID108746795
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC NameN-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)Nc1c(C#N)cnn1-c1cc(C)c2cc(C)cc(C)c2n1
InChIInChI=1S/C28H27N5O3/c1-16-6-8-24(36-5)22(11-16)23(34)7-9-26(35)32-28-20(14-29)15-30-33(28)25-13-18(3)21-12-17(2)10-19(4)27(21)31-25/h6,8,10-13,15H,7,9H2,1-5H3,(H,32,35)
InChIKeyXOAOQONTIUBXES-UHFFFAOYSA-N
XLogP5.14
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 108746806
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108747495
N'-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-N-(4-fluorophenyl)butanediamide
CID 108768998
3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide
CID 108746786
2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108746813
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108768995
3-[butyl(methyl)amino]-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide
CID 108746807
ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747152
4-(5-chloro-2-methoxyphenyl)-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-4-oxobutanamide
CID 108746925
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108747503
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide
CID 108769476
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108769565

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide (CID 108746795) is N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide is COc1ccc(C)cc1C(=O)CCC(=O)Nc1c(C#N)cnn1-c1cc(C)c2cc(C)cc(C)c2n1.
What is the InChIKey of N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide?
The InChIKey is XOAOQONTIUBXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-16-6-8-24(36-5)22(11-16)23(34)7-9-26(35)32-28-20(14-29)15-30-33(28)25-13-18(3)21-12-17(2)10-19(4)27(21)31-25/h6,8,10-13,15H,7,9H2,1-5H3,(H,32,35).
What are the key properties of N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide?
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide has a molecular weight of 481.56 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 108746795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).