(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

C42H62N6O3 — CID 159765992

About (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

(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 (PubChem CID 159765992) has the molecular formula C42H62N6O3 and a molecular weight of 699.00 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159765992
• Molecular Formula: C42H62N6O3
• Molecular Weight: 699.00 g/mol
• Exact Mass: 698.49
• IUPAC Name: (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
• SMILES: C.[C-]#[N+]C1=C[C@@]2(C)CN(C)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/2C14H20N2O.C13H18N2O.CH4/c2*1-13(2)11-6-7-16(5)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
• InChIKey: NFMUTQAMOLFOSW-YYNZIDSQSA-N
• XLogP: 7.36
• TPSA: 82.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.00
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.[C-]#[N+]C1=C[C@@]2(C)CN(C)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C)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-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?

The InChIKey is NFMUTQAMOLFOSW-YYNZIDSQSA-N. The full InChI is InChI=1S/2C14H20N2O.C13H18N2O.CH4/c2*1-13(2)11-6-7-16(5)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-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?

(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 has a molecular weight of 699.00 g/mol, XLogP of 7.36, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159765992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).