(8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile

C22H24N2O2 — CID 135187807

IUPAC(8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
SMILESCC(C)CN1CC=C2C(C)(C)C(=O)C(C#N)=C[C@]2(c2ccccc2)C1=O
InChIInChI=1S/C22H24N2O2/c1-15(2)14-24-11-10-18-21(3,4)19(25)16(13-23)12-22(18,20(24)26)17-8-6-5-7-9-17/h5-10,12,15H,11,14H2,1-4H3/t22-/m1/s1
InChIKeyQBLGJLOEYHOAOL-JOCHJYFZSA-N
MW348.45 g/mol
LogP3.41
Rot. Bonds3

About (8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile

(8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile (PubChem CID 135187807) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
PubChem CID135187807
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
SMILESCC(C)CN1CC=C2C(C)(C)C(=O)C(C#N)=C[C@]2(c2ccccc2)C1=O
InChIInChI=1S/C22H24N2O2/c1-15(2)14-24-11-10-18-21(3,4)19(25)16(13-23)12-22(18,20(24)26)17-8-6-5-7-9-17/h5-10,12,15H,11,14H2,1-4H3/t22-/m1/s1
InChIKeyQBLGJLOEYHOAOL-JOCHJYFZSA-N
XLogP3.41
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187861
(8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187757
(4aR,8aR)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248433
(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248434
(8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279138
(8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279244
(8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile
CID 135187547
(8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279165
(4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248552
5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile
CID 135194294
(4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 135188017
(8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione
CID 153279168

Frequently Asked Questions

What is the IUPAC name of (8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile?
The IUPAC name of (8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile (CID 135187807) is (8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile?
The canonical SMILES for (8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile is CC(C)CN1CC=C2C(C)(C)C(=O)C(C#N)=C[C@]2(c2ccccc2)C1=O.
What is the InChIKey of (8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile?
The InChIKey is QBLGJLOEYHOAOL-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-15(2)14-24-11-10-18-21(3,4)19(25)16(13-23)12-22(18,20(24)26)17-8-6-5-7-9-17/h5-10,12,15H,11,14H2,1-4H3/t22-/m1/s1.
What are the key properties of (8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile?
(8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile has a molecular weight of 348.45 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 135187807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).