4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C19H24N2OS — CID 16566906

IUPAC4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCSC1=C(C#N)C(C2CC=CCC2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C19H24N2OS/c1-19(2)9-14-17(15(22)10-19)16(12-7-5-4-6-8-12)13(11-20)18(21-14)23-3/h4-5,12,16,21H,6-10H2,1-3H3
InChIKeyRQRXEIMIGGPHAM-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.30
Rot. Bonds2

About 4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 16566906) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID16566906
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCSC1=C(C#N)C(C2CC=CCC2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C19H24N2OS/c1-19(2)9-14-17(15(22)10-19)16(12-7-5-4-6-8-12)13(11-20)18(21-14)23-3/h4-5,12,16,21H,6-10H2,1-3H3
InChIKeyRQRXEIMIGGPHAM-UHFFFAOYSA-N
XLogP4.30
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-amino-4-cyclohex-3-en-1-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 612456
7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 3254374
(4S)-2,4,7,7-tetramethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721570
(4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135952053
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 14737589
(4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 124896080
(4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51406046
(4R)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721567
2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
2-[(6R)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090285
4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2863211

Frequently Asked Questions

What is the IUPAC name of 4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 16566906) is 4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CSC1=C(C#N)C(C2CC=CCC2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is RQRXEIMIGGPHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-19(2)9-14-17(15(22)10-19)16(12-7-5-4-6-8-12)13(11-20)18(21-14)23-3/h4-5,12,16,21H,6-10H2,1-3H3.
What are the key properties of 4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 328.48 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohex-3-en-1-yl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 16566906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).