4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C17H24N2O — CID 2766164

IUPAC4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCCC1C(C#N)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H24N2O/c1-5-6-7-12-13(10-18)11(2)19-14-8-17(3,4)9-15(20)16(12)14/h12,19H,5-9H2,1-4H3
InChIKeyPYVKIQMLTVKMHS-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.84
Rot. Bonds3

About 4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2766164) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2766164
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCCC1C(C#N)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H24N2O/c1-5-6-7-12-13(10-18)11(2)19-14-8-17(3,4)9-15(20)16(12)14/h12,19H,5-9H2,1-4H3
InChIKeyPYVKIQMLTVKMHS-UHFFFAOYSA-N
XLogP3.84
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,7-Dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile
CID 3746857
2-ethylsulfanyl-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-3-carbonitrile
CID 398165
4,7,7-Trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 657994
2,4,7,7-Tetramethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 2829708
2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2876173
3-acetyl-2,4,7,7-tetramethyl-4,6,7,8-tetrahydro-5(1H)-quinolinone
CID 3111851
3,3,6,6,9-pentamethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
CID 379950
4-(2-Methylpropyl)-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 657921
4-Ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2833754
3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
CID 379938
9-Isopropyl-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-2H,5H-acridine-1,8-dione
CID 4083140
2-[(Cyanomethyl)thio]-4,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 2841224

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 2766164) is 4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CCCCC1C(C#N)=C(C)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PYVKIQMLTVKMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-5-6-7-12-13(10-18)11(2)19-14-8-17(3,4)9-15(20)16(12)14/h12,19H,5-9H2,1-4H3.
What are the key properties of 4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2766164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).