(4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron

C61H85N8O8+ — CID 162228538

About (4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron

(4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron (PubChem CID 162228538) has the molecular formula C61H85N8O8+ and a molecular weight of 1058.40 g/mol. Its IUPAC name is (4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron.

Molecular Properties

• Compound Name: (4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron
• PubChem CID: 162228538
• Molecular Formula: C61H85N8O8+
• Molecular Weight: 1058.40 g/mol
• Exact Mass: 1057.65
• IUPAC Name: (4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron
• SMILES: [C-]#[N+]C1=C[C@@]2(C)CN(C(C)=O)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)OC(C)(C)C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(C)=O)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O.[H+]
• InChI: InChI=1S/C18H26N2O3.2C15H20N2O2.C13H18N2O/c1-16(2,3)23-15(22)20-9-8-13-17(4,5)14(21)12(19-7)10-18(13,6)11-20;2*1-10(18)17-7-6-12-14(2,3)13(19)11(16-5)8-15(12,4)9-17;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16/h10,13H,8-9,11H2,1-6H3;2*8,12H,6-7,9H2,1-4H3;7,10,15H,5-6,8H2,1-3H3/p+1/t13-,18+;2*12-,15+;10-,13+/m0100/s1
• InChIKey: ZVCCCDOFNUJEKZ-YFHFUFSYSA-O
• XLogP: 10.33
• TPSA: 167.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.40
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron?

The IUPAC name of (4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron (CID 162228538) is (4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron.

What is the SMILES notation for (4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron?

The canonical SMILES for (4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron is [C-]#[N+]C1=C[C@@]2(C)CN(C(C)=O)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)OC(C)(C)C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(C)=O)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O.[H+].

What is the InChIKey of (4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron?

The InChIKey is ZVCCCDOFNUJEKZ-YFHFUFSYSA-O. The full InChI is InChI=1S/C18H26N2O3.2C15H20N2O2.C13H18N2O/c1-16(2,3)23-15(22)20-9-8-13-17(4,5)14(21)12(19-7)10-18(13,6)11-20;2*1-10(18)17-7-6-12-14(2,3)13(19)11(16-5)8-15(12,4)9-17;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16/h10,13H,8-9,11H2,1-6H3;2*8,12H,6-7,9H2,1-4H3;7,10,15H,5-6,8H2,1-3H3/p+1/t13-,18+;2*12-,15+;10-,13+/m0100/s1.

What are the key properties of (4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron?

(4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron has a molecular weight of 1058.40 g/mol, XLogP of 10.33, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aR)-2-acetyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-acetyl-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;tert-butyl (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxylate;hydron is sourced from PubChem (CID 162228538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).