N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide

C27H22N6O3 — CID 108768995

IUPACN-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1cc(C)c2nc(-n3ncc(C#N)c3NC(=O)CCN3C(=O)c4ccccc4C3=O)cc(C)c2c1
InChIInChI=1S/C27H22N6O3/c1-15-10-17(3)24-21(11-15)16(2)12-22(30-24)33-25(18(13-28)14-29-33)31-23(34)8-9-32-26(35)19-6-4-5-7-20(19)27(32)36/h4-7,10-12,14H,8-9H2,1-3H3,(H,31,34)
InChIKeySTAFQUNBMHLSTA-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.84
Rot. Bonds5

About N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide

N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 108768995) has the molecular formula C27H22N6O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID108768995
Molecular FormulaC27H22N6O3
Molecular Weight478.51 g/mol
Exact Mass478.18
IUPAC NameN-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1cc(C)c2nc(-n3ncc(C#N)c3NC(=O)CCN3C(=O)c4ccccc4C3=O)cc(C)c2c1
InChIInChI=1S/C27H22N6O3/c1-15-10-17(3)24-21(11-15)16(2)12-22(30-24)33-25(18(13-28)14-29-33)31-23(34)8-9-32-26(35)19-6-4-5-7-20(19)27(32)36/h4-7,10-12,14H,8-9H2,1-3H3,(H,31,34)
InChIKeySTAFQUNBMHLSTA-UHFFFAOYSA-N
XLogP3.84
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108769565
N'-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-N-(4-fluorophenyl)butanediamide
CID 108768998
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 108746806
2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108746813
3-[butyl(methyl)amino]-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide
CID 108746807
3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide
CID 108746786
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108746795
2-cyano-N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108769426
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]-1,3-benzoxazole-5-carboxamide
CID 108806804
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide
CID 108769476
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108800834

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 108768995) is N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide is Cc1cc(C)c2nc(-n3ncc(C#N)c3NC(=O)CCN3C(=O)c4ccccc4C3=O)cc(C)c2c1.
What is the InChIKey of N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is STAFQUNBMHLSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3/c1-15-10-17(3)24-21(11-15)16(2)12-22(30-24)33-25(18(13-28)14-29-33)31-23(34)8-9-32-26(35)19-6-4-5-7-20(19)27(32)36/h4-7,10-12,14H,8-9H2,1-3H3,(H,31,34).
What are the key properties of N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 478.51 g/mol, XLogP of 3.84, 5 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]-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 108768995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).