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

C21H22N2O3 — CID 135187861

IUPAC(8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
SMILESCOCCN1CC=C2C(C)(C)C(=O)C(C#N)=C[C@]2(c2ccccc2)C1=O
InChIInChI=1S/C21H22N2O3/c1-20(2)17-9-10-23(11-12-26-3)19(25)21(17,13-15(14-22)18(20)24)16-7-5-4-6-8-16/h4-9,13H,10-12H2,1-3H3/t21-/m1/s1
InChIKeyLRAQYYSAOGQMML-OAQYLSRUSA-N
MW350.42 g/mol
LogP2.40
Rot. Bonds4

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

(8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile (PubChem CID 135187861) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
PubChem CID135187861
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
SMILESCOCCN1CC=C2C(C)(C)C(=O)C(C#N)=C[C@]2(c2ccccc2)C1=O
InChIInChI=1S/C21H22N2O3/c1-20(2)17-9-10-23(11-12-26-3)19(25)21(17,13-15(14-22)18(20)24)16-7-5-4-6-8-16/h4-9,13H,10-12H2,1-3H3/t21-/m1/s1
InChIKeyLRAQYYSAOGQMML-OAQYLSRUSA-N
XLogP2.40
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187807
(8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187757
(4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248552
(1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile
CID 163517478
(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248434
(4aR,8aR)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248433
(8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile
CID 135187547
(8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279244
(8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279165
1-(2-methoxyethyl)-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione
CID 64880418
(8aS)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-4-yl)-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279072
1-(2-methoxyethyl)-3-oxo-2,4-dihydroquinoxaline-5-carbonitrile
CID 104720306

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile?
The IUPAC name of (8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile (CID 135187861) is (8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile?
The canonical SMILES for (8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile is COCCN1CC=C2C(C)(C)C(=O)C(C#N)=C[C@]2(c2ccccc2)C1=O.
What is the InChIKey of (8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile?
The InChIKey is LRAQYYSAOGQMML-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-20(2)17-9-10-23(11-12-26-3)19(25)21(17,13-15(14-22)18(20)24)16-7-5-4-6-8-16/h4-9,13H,10-12H2,1-3H3/t21-/m1/s1.
What are the key properties of (8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile?
(8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 135187861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).