5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile

C15H20N2O2 — CID 142398056

IUPAC5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC(C)N1CCC2C(C=C(C#N)C(=O)C2(C)C)C1=O
InChIInChI=1S/C15H20N2O2/c1-9(2)17-6-5-12-11(14(17)19)7-10(8-16)13(18)15(12,3)4/h7,9,11-12H,5-6H2,1-4H3
InChIKeyJYIQEFFXTDWZLE-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.92
Rot. Bonds1

About 5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile

5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 142398056) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile
PubChem CID142398056
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC(C)N1CCC2C(C=C(C#N)C(=O)C2(C)C)C1=O
InChIInChI=1S/C15H20N2O2/c1-9(2)17-6-5-12-11(14(17)19)7-10(8-16)13(18)15(12,3)4/h7,9,11-12H,5-6H2,1-4H3
InChIKeyJYIQEFFXTDWZLE-UHFFFAOYSA-N
XLogP1.92
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-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

(4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 135187804
4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660480
5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile
CID 142398036
(4aS,8aR)-2-[(2S)-2-fluoropropanoyl]-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187387
3-fluoro-1-propan-2-ylpyrrolidin-2-one
CID 45088052
1,3-di(propan-2-yl)pyrrolidin-2-one;methane
CID 158114726
(3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one
CID 175616030
1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile
CID 142372438
(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660907
8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane
CID 142407562
(1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11905420
1-propan-2-yl-3-(propan-2-yloxymethyl)pyrrolidin-2-one
CID 67806115

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of 5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile (CID 142398056) is 5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for 5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile is CC(C)N1CCC2C(C=C(C#N)C(=O)C2(C)C)C1=O.
What is the InChIKey of 5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is JYIQEFFXTDWZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-9(2)17-6-5-12-11(14(17)19)7-10(8-16)13(18)15(12,3)4/h7,9,11-12H,5-6H2,1-4H3.
What are the key properties of 5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile?
5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 260.34 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 142398056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).