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

C22H22N2O2 — CID 153279244

IUPAC(8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
SMILES[C-]#[N+]C1=C[C@]2(c3ccccc3)C(=O)N(C3CCC3)CC=C2C(C)(C)C1=O
InChIInChI=1S/C22H22N2O2/c1-21(2)18-12-13-24(16-10-7-11-16)20(26)22(18,14-17(23-3)19(21)25)15-8-5-4-6-9-15/h4-6,8-9,12,14,16H,7,10-11,13H2,1-2H3/t22-/m1/s1
InChIKeyDYRLFVADRNVBTB-JOCHJYFZSA-N
MW346.43 g/mol
LogP3.66
Rot. Bonds2

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

(8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione (PubChem CID 153279244) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione.

Molecular Properties

Compound Name(8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
PubChem CID153279244
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
SMILES[C-]#[N+]C1=C[C@]2(c3ccccc3)C(=O)N(C3CCC3)CC=C2C(C)(C)C1=O
InChIInChI=1S/C22H22N2O2/c1-21(2)18-12-13-24(16-10-7-11-16)20(26)22(18,14-17(23-3)19(21)25)15-8-5-4-6-9-15/h4-6,8-9,12,14,16H,7,10-11,13H2,1-2H3/t22-/m1/s1
InChIKeyDYRLFVADRNVBTB-JOCHJYFZSA-N
XLogP3.66
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.66
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 (8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279138
(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
(4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
CID 153279260
(4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
CID 153279186

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione?
The IUPAC name of (8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione (CID 153279244) is (8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione.
What is the SMILES notation for (8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione?
The canonical SMILES for (8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione is [C-]#[N+]C1=C[C@]2(c3ccccc3)C(=O)N(C3CCC3)CC=C2C(C)(C)C1=O.
What is the InChIKey of (8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione?
The InChIKey is DYRLFVADRNVBTB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-21(2)18-12-13-24(16-10-7-11-16)20(26)22(18,14-17(23-3)19(21)25)15-8-5-4-6-9-15/h4-6,8-9,12,14,16H,7,10-11,13H2,1-2H3/t22-/m1/s1.
What are the key properties of (8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione?
(8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione has a molecular weight of 346.43 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione is sourced from PubChem (CID 153279244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).