(4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride

C43H61ClN8O5 — CID 158674854

IUPAC(4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride
SMILESCNC(=O)N1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1.CNC(=O)N1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)C1.Cl.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O
InChIInChI=1S/2C15H21N3O2.C13H18N2O.ClH/c2*1-14(2)11-5-6-18(13(20)17-4)9-15(11,3)7-10(8-16)12(14)19;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;/h2*7,11H,5-6,9H2,1-4H3,(H,17,20);7,10,15H,5-6,8H2,1-3H3;1H/t2*11-,15+;10-,13+;/m100./s1
InChIKeyFTOMGYXNNVMVAU-JIAQTVKCSA-N
MW805.46 g/mol
LogP5.86
Rot. Bonds

About (4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride

(4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride (PubChem CID 158674854) has the molecular formula C43H61ClN8O5 and a molecular weight of 805.46 g/mol. Its IUPAC name is (4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride.

Molecular Properties

Compound Name(4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride
PubChem CID158674854
Molecular FormulaC43H61ClN8O5
Molecular Weight805.46 g/mol
Exact Mass804.45
IUPAC Name(4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride
SMILESCNC(=O)N1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1.CNC(=O)N1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)C1.Cl.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O
InChIInChI=1S/2C15H21N3O2.C13H18N2O.ClH/c2*1-14(2)11-5-6-18(13(20)17-4)9-15(11,3)7-10(8-16)12(14)19;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;/h2*7,11H,5-6,9H2,1-4H3,(H,17,20);7,10,15H,5-6,8H2,1-3H3;1H/t2*11-,15+;10-,13+;/m100./s1
InChIKeyFTOMGYXNNVMVAU-JIAQTVKCSA-N
XLogP5.86
TPSA179.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.46
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride 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-(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,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)-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
(4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2,5,5,8a-tetramethyl-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 163801531
(8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride
CID 163834522
(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aR,8aS)-2-(cyclohexanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2-(cyclohexanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 163873610
(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aR,8aS)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2-(2,2-dimethylpropanoyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;hydrochloride
CID 164015984
CID 164065587
CID 164065587

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride?
The IUPAC name of (4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride (CID 158674854) is (4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride.
What is the SMILES notation for (4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride?
The canonical SMILES for (4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride is CNC(=O)N1CC[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)C1.CNC(=O)N1CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)C1.Cl.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride?
The InChIKey is FTOMGYXNNVMVAU-JIAQTVKCSA-N. The full InChI is InChI=1S/2C15H21N3O2.C13H18N2O.ClH/c2*1-14(2)11-5-6-18(13(20)17-4)9-15(11,3)7-10(8-16)12(14)19;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;/h2*7,11H,5-6,9H2,1-4H3,(H,17,20);7,10,15H,5-6,8H2,1-3H3;1H/t2*11-,15+;10-,13+;/m100./s1.
What are the key properties of (4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride?
(4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride has a molecular weight of 805.46 g/mol, XLogP of 5.86, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;hydrochloride is sourced from PubChem (CID 158674854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).