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

C47H67ClN6O5 — CID 160543661

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

(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;hydrochloride (PubChem CID 160543661) has the molecular formula C47H67ClN6O5 and a molecular weight of 831.54 g/mol. Its IUPAC name is (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;hydrochloride.

Molecular Properties

• Compound Name: (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;hydrochloride
• PubChem CID: 160543661
• Molecular Formula: C47H67ClN6O5
• Molecular Weight: 831.54 g/mol
• Exact Mass: 830.49
• IUPAC Name: (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;hydrochloride
• SMILES: Cl.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)C(C)C)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)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/2C17H24N2O2.C13H18N2O.ClH/c2*1-11(2)15(21)19-8-7-13-16(3,4)14(20)12(18-6)9-17(13,5)10-19;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;/h2*9,11,13H,7-8,10H2,1-5H3;7,10,15H,5-6,8H2,1-3H3;1H/t2*13-,17+;10-,13+;/m100./s1
• InChIKey: PYFLGLUJWFBMJY-BWONLREFSA-N
• XLogP: 8.25
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.54
LogP ≤ 5	8.25
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-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;hydrochloride?

The IUPAC name of (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;hydrochloride (CID 160543661) is (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;hydrochloride.

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

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

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

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

(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;hydrochloride has a molecular weight of 831.54 g/mol, XLogP of 8.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(2-methylpropanoyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;hydrochloride is sourced from PubChem (CID 160543661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).