4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide

C20H25N3O2 — CID 75279377

IUPAC4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide
SMILESCCC1C(=O)NC2CC(NC(=O)c3ccc(C#N)cc3)CCC2C1C
InChIInChI=1S/C20H25N3O2/c1-3-16-12(2)17-9-8-15(10-18(17)23-20(16)25)22-19(24)14-6-4-13(11-21)5-7-14/h4-7,12,15-18H,3,8-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyYKJFBZGQYLKWHY-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.62
Rot. Bonds3

About 4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide

4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide (PubChem CID 75279377) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide
PubChem CID75279377
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide
SMILESCCC1C(=O)NC2CC(NC(=O)c3ccc(C#N)cc3)CCC2C1C
InChIInChI=1S/C20H25N3O2/c1-3-16-12(2)17-9-8-15(10-18(17)23-20(16)25)22-19(24)14-6-4-13(11-21)5-7-14/h4-7,12,15-18H,3,8-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyYKJFBZGQYLKWHY-UHFFFAOYSA-N
XLogP2.62
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 75279382
N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1H-indole-3-carboxamide
CID 75279343
N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide
CID 75279386
4-cyano-N-(3-methylcyclohexyl)benzamide
CID 43244094
4-cyano-N-(3,5-dimethylcyclohexyl)benzamide
CID 64724364
N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide
CID 31679594
4-cyano-N-(1-ethylpiperidin-4-yl)benzamide
CID 9091097
N-[2-[(3,4-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)amino]-2-oxoethyl]benzamide
CID 75279408
3-cyano-N-(2-oxo-4-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide
CID 75279124
4-tert-butyl-N-(4-ethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide
CID 75280461
4-cyano-N-(3-ethoxycyclobutyl)benzamide
CID 102610611
N-(1-acetylpiperidin-4-yl)-4-cyanobenzamide
CID 17463259

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide?
The IUPAC name of 4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide (CID 75279377) is 4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide.
What is the SMILES notation for 4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide?
The canonical SMILES for 4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide is CCC1C(=O)NC2CC(NC(=O)c3ccc(C#N)cc3)CCC2C1C.
What is the InChIKey of 4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide?
The InChIKey is YKJFBZGQYLKWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-3-16-12(2)17-9-8-15(10-18(17)23-20(16)25)22-19(24)14-6-4-13(11-21)5-7-14/h4-7,12,15-18H,3,8-10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide?
4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide has a molecular weight of 339.44 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)benzamide is sourced from PubChem (CID 75279377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).