(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

C47H66N6O5 — CID 163731358

About (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

(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 (PubChem CID 163731358) has the molecular formula C47H66N6O5 and a molecular weight of 795.08 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163731358
• Molecular Formula: C47H66N6O5
• Molecular Weight: 795.08 g/mol
• Exact Mass: 794.51
• IUPAC Name: (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
• SMILES: [C-]#[N+]C1=C[C@@]2(C)CN(C(=O)CCC)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)CCC)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/2C17H24N2O2.C13H18N2O/c2*1-6-7-14(20)19-9-8-13-16(2,3)15(21)12(18-5)10-17(13,4)11-19;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16/h2*10,13H,6-9,11H2,1-4H3;7,10,15H,5-6,8H2,1-3H3/t2*13-,17+;10-,13+/m100/s1
• InChIKey: KZUXYGDWFBCLRE-LDKRQZBGSA-N
• XLogP: 8.12
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.08
LogP ≤ 5	8.12
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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

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

The InChIKey is KZUXYGDWFBCLRE-LDKRQZBGSA-N. The full InChI is InChI=1S/2C17H24N2O2.C13H18N2O/c2*1-6-7-14(20)19-9-8-13-16(2,3)15(21)12(18-5)10-17(13,4)11-19;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16/h2*10,13H,6-9,11H2,1-4H3;7,10,15H,5-6,8H2,1-3H3/t2*13-,17+;10-,13+/m100/s1.

What are the key properties of (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?

(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 has a molecular weight of 795.08 g/mol, XLogP of 8.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163731358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).