(8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile

C18H24N2O2 — CID 135187547

IUPAC(8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile
SMILESCC(C)(C)C(=O)N1CC=C2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1
InChIInChI=1S/C18H24N2O2/c1-16(2,3)15(22)20-8-7-13-17(4,5)14(21)12(10-19)9-18(13,6)11-20/h7,9H,8,11H2,1-6H3/t18-/m0/s1
InChIKeyTXELRLKXCOUBMC-SFHVURJKSA-N
MW300.40 g/mol
LogP2.87
Rot. Bonds

About (8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile

(8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile (PubChem CID 135187547) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile
PubChem CID135187547
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile
SMILESCC(C)(C)C(=O)N1CC=C2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1
InChIInChI=1S/C18H24N2O2/c1-16(2,3)15(22)20-8-7-13-17(4,5)14(21)12(10-19)9-18(13,6)11-20/h7,9H,8,11H2,1-6H3/t18-/m0/s1
InChIKeyTXELRLKXCOUBMC-SFHVURJKSA-N
XLogP2.87
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile
CID 135194294
(8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one
CID 153279274
(8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187757
(8aR)-5,5-dimethyl-2-(2-methylpropyl)-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187807
(8aR)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187861
(5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024117
tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate
CID 162441717
2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442103
8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162441990
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
CID 133355102
(4aR,8aS)-2-(cyclopropanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187198

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile?
The IUPAC name of (8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile (CID 135187547) is (8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile?
The canonical SMILES for (8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile is CC(C)(C)C(=O)N1CC=C2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1.
What is the InChIKey of (8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile?
The InChIKey is TXELRLKXCOUBMC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-16(2,3)15(22)20-8-7-13-17(4,5)14(21)12(10-19)9-18(13,6)11-20/h7,9H,8,11H2,1-6H3/t18-/m0/s1.
What are the key properties of (8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile?
(8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile has a molecular weight of 300.40 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 135187547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).