(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride

C30H42Cl2N4O4 — CID 160641724

About (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride

(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride (PubChem CID 160641724) has the molecular formula C30H42Cl2N4O4 and a molecular weight of 599.63 g/mol. Its IUPAC name is (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride.

Molecular Properties

• Compound Name: (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride
• PubChem CID: 160641724
• Molecular Formula: C30H42Cl2N4O4
• Molecular Weight: 599.63 g/mol
• Exact Mass: 598.30
• IUPAC Name: (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride
• SMILES: Cl.[2H]C([2H])([2H])C(=O)Cl.[2H]C([2H])([2H])C(=O)N1CC[C@@H]2C(C)(C)C(=O)C([N+]#[C-])=C[C@@]2(C)C1.[C-]#[N+]C1=C[C@@]2(C)CNCC[C@@H]2C(C)(C)C1=O
• InChI: InChI=1S/C15H20N2O2.C13H18N2O.C2H3ClO.ClH/c1-10(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;1-2(3)4;/h8,12H,6-7,9H2,1-4H3;7,10,15H,5-6,8H2,1-3H3;1H3;1H/t12-,15+;10-,13+;;/m11../s1/i1D3;;1D3
• InChIKey: JOHKAMJHLLQJTF-PWXATLCSSA-N
• XLogP: 5.48
• TPSA: 92.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride?

The IUPAC name of (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride (CID 160641724) is (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride.

What is the SMILES notation for (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride?

The canonical SMILES for (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride is Cl.[2H]C([2H])([2H])C(=O)Cl.[2H]C([2H])([2H])C(=O)N1CC[C@@H]2C(C)(C)C(=O)C([N+]#[C-])=C[C@@]2(C)C1.[C-]#[N+]C1=C[C@@]2(C)CNCC[C@@H]2C(C)(C)C1=O.

What is the InChIKey of (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride?

The InChIKey is JOHKAMJHLLQJTF-PWXATLCSSA-N. The full InChI is InChI=1S/C15H20N2O2.C13H18N2O.C2H3ClO.ClH/c1-10(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;1-2(3)4;/h8,12H,6-7,9H2,1-4H3;7,10,15H,5-6,8H2,1-3H3;1H3;1H/t12-,15+;10-,13+;;/m11../s1/i1D3;;1D3;.

What are the key properties of (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride?

(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride has a molecular weight of 599.63 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2,2,2-trideuterioacetyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;2,2,2-trideuterioacetyl chloride;hydrochloride is sourced from PubChem (CID 160641724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).