bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride

C39H56Cl2N6O3 — CID 159549182

IUPACbis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride
SMILESCl.Cl.[C-]#[N+]C1=C[C@@]2(C)CNCC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O
InChIInChI=1S/3C13H18N2O.2ClH/c3*1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;;/h3*7,10,15H,5-6,8H2,1-3H3;2*1H/t3*10-,13+;;/m100../s1
InChIKeyUPSQVEHYGPTSGD-GWUPSUHMSA-N
MW727.82 g/mol
LogP6.89
Rot. Bonds

About bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride

bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride (PubChem CID 159549182) has the molecular formula C39H56Cl2N6O3 and a molecular weight of 727.82 g/mol. Its IUPAC name is bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride.

Molecular Properties

Compound Namebis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride
PubChem CID159549182
Molecular FormulaC39H56Cl2N6O3
Molecular Weight727.82 g/mol
Exact Mass726.38
IUPAC Namebis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride
SMILESCl.Cl.[C-]#[N+]C1=C[C@@]2(C)CNCC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O
InChIInChI=1S/3C13H18N2O.2ClH/c3*1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;;/h3*7,10,15H,5-6,8H2,1-3H3;2*1H/t3*10-,13+;;/m100../s1
InChIKeyUPSQVEHYGPTSGD-GWUPSUHMSA-N
XLogP6.89
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.82
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride with MolForge

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Related Compounds

(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride
CID 159222226
(4aR,8aR)-2-butanoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-butanoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methane
CID 157539910
(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-methylsulfonyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-methylsulfonyl-1,3,4,4a-tetrahydroisoquinolin-6-one;methane
CID 158942021
(4aR,8aR)-8a-ethyl-7-isocyano-5,5-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-7-isocyano-5,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-7-isocyano-5,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;1,1-difluoropropane
CID 159585852
(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methane
CID 159765992
(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;hydrochloride
CID 160543661
(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride
CID 160641724
(4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride
CID 161357819
(4aR,8aS)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1-difluoropropane;hydrochloride
CID 161659620
(4aR,8aR)-2-(cyclohexanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclohexanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;methane
CID 161859618
(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-propanoyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-propanoyl-1,3,4,4a-tetrahydroisoquinolin-6-one;hydrochloride
CID 161917483
(4aR,8aR)-2-butanoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-butanoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one
CID 163731358

Frequently Asked Questions

What is the IUPAC name of bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride?
The IUPAC name of bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride (CID 159549182) is bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride.
What is the SMILES notation for bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride?
The canonical SMILES for bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride is Cl.Cl.[C-]#[N+]C1=C[C@@]2(C)CNCC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O.
What is the InChIKey of bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride?
The InChIKey is UPSQVEHYGPTSGD-GWUPSUHMSA-N. The full InChI is InChI=1S/3C13H18N2O.2ClH/c3*1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;;/h3*7,10,15H,5-6,8H2,1-3H3;2*1H/t3*10-,13+;;/m100../s1.
What are the key properties of bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride?
bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride has a molecular weight of 727.82 g/mol, XLogP of 6.89, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one);(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;dihydrochloride is sourced from PubChem (CID 159549182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).