(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

C42H62N6O7S2 — CID 158942021

IUPAC(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
SMILESC.[C-]#[N+]C1=C[C@@]2(C)CN(S(C)(=O)=O)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(S(C)(=O)=O)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O
InChIInChI=1S/2C14H20N2O3S.C13H18N2O.CH4/c2*1-13(2)11-6-7-16(20(5,18)19)9-14(11,3)8-10(15-4)12(13)17;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;/h2*8,11H,6-7,9H2,1-3,5H3;7,10,15H,5-6,8H2,1-3H3;1H4/t2*11-,14+;10-,13+;/m100./s1
InChIKeyJKJFGNVZVHXXJY-YYNZIDSQSA-N
MW827.13 g/mol
LogP6.02
Rot. Bonds2

About (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

(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 (PubChem CID 158942021) has the molecular formula C42H62N6O7S2 and a molecular weight of 827.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158942021
Molecular FormulaC42H62N6O7S2
Molecular Weight827.13 g/mol
Exact Mass826.41
IUPAC Name(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
SMILESC.[C-]#[N+]C1=C[C@@]2(C)CN(S(C)(=O)=O)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(S(C)(=O)=O)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O
InChIInChI=1S/2C14H20N2O3S.C13H18N2O.CH4/c2*1-13(2)11-6-7-16(20(5,18)19)9-14(11,3)8-10(15-4)12(13)17;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;/h2*8,11H,6-7,9H2,1-3,5H3;7,10,15H,5-6,8H2,1-3H3;1H4/t2*11-,14+;10-,13+;/m100./s1
InChIKeyJKJFGNVZVHXXJY-YYNZIDSQSA-N
XLogP6.02
TPSA151.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.13
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(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,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,8aS)-5,5,8a-trimethyl-2-methylsulfonyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-2-methylsulfonyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile
CID 163462166
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.[C-]#[N+]C1=C[C@@]2(C)CN(S(C)(=O)=O)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(S(C)(=O)=O)CC[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 (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?
The InChIKey is JKJFGNVZVHXXJY-YYNZIDSQSA-N. The full InChI is InChI=1S/2C14H20N2O3S.C13H18N2O.CH4/c2*1-13(2)11-6-7-16(20(5,18)19)9-14(11,3)8-10(15-4)12(13)17;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;/h2*8,11H,6-7,9H2,1-3,5H3;7,10,15H,5-6,8H2,1-3H3;1H4/t2*11-,14+;10-,13+;/m100./s1.
What are the key properties of (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?
(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 has a molecular weight of 827.13 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158942021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).