(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

C41H58N6O7S2 — CID 163462166

IUPAC(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
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(S(C)(=O)=O)CC[C@H]12.CC1(C)C(=O)C(C#N)=C[C@]2(C)CN(S(C)(=O)=O)CC[C@@H]12.CC1(C)C(=O)C(C#N)=C[C@]2(C)CNCC[C@@H]12
InChIInChI=1S/2C14H20N2O3S.C13H18N2O/c2*1-13(2)11-5-6-16(20(4,18)19)9-14(11,3)7-10(8-15)12(13)17;1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h2*7,11H,5-6,9H2,1-4H3;6,10,15H,4-5,8H2,1-3H3/t2*11-,14+;10-,13+/m100/s1
InChIKeyBPNNGAKRBPNUMA-MLHZCTLFSA-N
MW811.08 g/mol
LogP4.33
Rot. Bonds2

About (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

(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 (PubChem CID 163462166) has the molecular formula C41H58N6O7S2 and a molecular weight of 811.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163462166
Molecular FormulaC41H58N6O7S2
Molecular Weight811.08 g/mol
Exact Mass810.38
IUPAC Name(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
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(S(C)(=O)=O)CC[C@H]12.CC1(C)C(=O)C(C#N)=C[C@]2(C)CN(S(C)(=O)=O)CC[C@@H]12.CC1(C)C(=O)C(C#N)=C[C@]2(C)CNCC[C@@H]12
InChIInChI=1S/2C14H20N2O3S.C13H18N2O/c2*1-13(2)11-5-6-16(20(4,18)19)9-14(11,3)7-10(8-15)12(13)17;1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h2*7,11H,5-6,9H2,1-4H3;6,10,15H,4-5,8H2,1-3H3/t2*11-,14+;10-,13+/m100/s1
InChIKeyBPNNGAKRBPNUMA-MLHZCTLFSA-N
XLogP4.33
TPSA209.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.08
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(S(C)(=O)=O)CC[C@H]12.CC1(C)C(=O)C(C#N)=C[C@]2(C)CN(S(C)(=O)=O)CC[C@@H]12.CC1(C)C(=O)C(C#N)=C[C@]2(C)CNCC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is BPNNGAKRBPNUMA-MLHZCTLFSA-N. The full InChI is InChI=1S/2C14H20N2O3S.C13H18N2O/c2*1-13(2)11-5-6-16(20(4,18)19)9-14(11,3)7-10(8-15)12(13)17;1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16/h2*7,11H,5-6,9H2,1-4H3;6,10,15H,4-5,8H2,1-3H3/t2*11-,14+;10-,13+/m100/s1.
What are the key properties of (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?
(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 has a molecular weight of 811.08 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163462166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).