(8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione

C21H20N2O2 — CID 153279138

IUPAC(8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
SMILES[C-]#[N+]C1=C[C@@]2(c3ccccc3)C(=O)N(C3CC3)CC=C2C(C)(C)C1=O
InChIInChI=1S/C21H20N2O2/c1-20(2)17-11-12-23(15-9-10-15)19(25)21(17,13-16(22-3)18(20)24)14-7-5-4-6-8-14/h4-8,11,13,15H,9-10,12H2,1-2H3/t21-/m0/s1
InChIKeyRDIBJFKWRSOHTF-NRFANRHFSA-N
MW332.40 g/mol
LogP3.27
Rot. Bonds2

About (8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione

(8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione (PubChem CID 153279138) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione.

Molecular Properties

Compound Name(8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
PubChem CID153279138
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
SMILES[C-]#[N+]C1=C[C@@]2(c3ccccc3)C(=O)N(C3CC3)CC=C2C(C)(C)C1=O
InChIInChI=1S/C21H20N2O2/c1-20(2)17-11-12-23(15-9-10-15)19(25)21(17,13-16(22-3)18(20)24)14-7-5-4-6-8-14/h4-8,11,13,15H,9-10,12H2,1-2H3/t21-/m0/s1
InChIKeyRDIBJFKWRSOHTF-NRFANRHFSA-N
XLogP3.27
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279244
(8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187757
(8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279165
(8aS)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-4-yl)-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279072
(8aS)-8a-(3-fluorophenyl)-7-isocyano-2,5,5-trimethyl-3H-isoquinoline-1,6-dione
CID 153279168
(8aS)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3-dihydroisoquinolin-6-one
CID 153279219
(8aS)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one
CID 153279274
(8aS)-7-isocyano-5,5-dimethyl-2-(1-methylimidazol-2-yl)-8a-phenyl-3H-isoquinoline-1,6-dione;(8aR)-7-isocyano-5,5-dimethyl-2-(1-methylimidazol-2-yl)-8a-phenyl-3H-isoquinoline-1,6-dione;9,9-dimethyl-4a-phenyl-6,7-dihydro-4H-[1,2]oxazolo[5,4-g]isoquinolin-5-one
CID 160995565
(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
2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one
CID 58388207
(4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
CID 153279260

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione?
The IUPAC name of (8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione (CID 153279138) is (8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione.
What is the SMILES notation for (8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione?
The canonical SMILES for (8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione is [C-]#[N+]C1=C[C@@]2(c3ccccc3)C(=O)N(C3CC3)CC=C2C(C)(C)C1=O.
What is the InChIKey of (8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione?
The InChIKey is RDIBJFKWRSOHTF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-20(2)17-11-12-23(15-9-10-15)19(25)21(17,13-16(22-3)18(20)24)14-7-5-4-6-8-14/h4-8,11,13,15H,9-10,12H2,1-2H3/t21-/m0/s1.
What are the key properties of (8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione?
(8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione has a molecular weight of 332.40 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione is sourced from PubChem (CID 153279138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).