(4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride

C49H71ClN6O5 — CID 161357819

About (4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride

(4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride (PubChem CID 161357819) has the molecular formula C49H71ClN6O5 and a molecular weight of 859.60 g/mol. Its IUPAC name is (4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride.

Molecular Properties

• Compound Name: (4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride
• PubChem CID: 161357819
• Molecular Formula: C49H71ClN6O5
• Molecular Weight: 859.60 g/mol
• Exact Mass: 858.52
• IUPAC Name: (4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride
• SMILES: Cl.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)C(C)(C)C)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)C(C)(C)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/2C18H26N2O2.C13H18N2O.ClH/c2*1-16(2,3)15(22)20-9-8-13-17(4,5)14(21)12(19-7)10-18(13,6)11-20;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;/h2*10,13H,8-9,11H2,1-6H3;7,10,15H,5-6,8H2,1-3H3;1H/t2*13-,18+;10-,13+;/m100./s1
• InChIKey: JLDTWPPXHBKEOF-ROCHYUDHSA-N
• XLogP: 9.03
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.60
LogP ≤ 5	9.03
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-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride?

The IUPAC name of (4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride (CID 161357819) is (4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride.

What is the SMILES notation for (4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride?

The canonical SMILES for (4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride is Cl.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)C(C)(C)C)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)C(C)(C)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)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride?

The InChIKey is JLDTWPPXHBKEOF-ROCHYUDHSA-N. The full InChI is InChI=1S/2C18H26N2O2.C13H18N2O.ClH/c2*1-16(2,3)15(22)20-9-8-13-17(4,5)14(21)12(19-7)10-18(13,6)11-20;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;/h2*10,13H,8-9,11H2,1-6H3;7,10,15H,5-6,8H2,1-3H3;1H/t2*13-,18+;10-,13+;/m100./s1.

What are the key properties of (4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride?

(4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride has a molecular weight of 859.60 g/mol, XLogP of 9.03, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-dimethylpropanoyl)-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;hydrochloride is sourced from PubChem (CID 161357819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).