(8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride

C49H65ClN6O5 — CID 163834522

About (8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride

(8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride (PubChem CID 163834522) has the molecular formula C49H65ClN6O5 and a molecular weight of 853.55 g/mol. Its IUPAC name is (8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: (8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride
• PubChem CID: 163834522
• Molecular Formula: C49H65ClN6O5
• Molecular Weight: 853.55 g/mol
• Exact Mass: 852.47
• IUPAC Name: (8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride
• SMILES: CC12C=C(C#N)C(=O)C(C)(C)C1=CCNC2.Cl.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)C(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)C(C)(C)C)CC=C2C(C)(C)C1=O
• InChI: InChI=1S/2C18H24N2O2.C13H16N2O.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)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16;/h2*8,10H,9,11H2,1-6H3;4,6,15H,5,8H2,1-3H3;1H/t2*18-;;/m10../s1
• InChIKey: KUKHIIOWZLAJHE-PNEGYFAFSA-N
• XLogP: 8.44
• TPSA: 136.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.55
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride?

The IUPAC name of (8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride (CID 163834522) is (8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride.

What is the SMILES notation for (8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride?

The canonical SMILES for (8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride is CC12C=C(C#N)C(=O)C(C)(C)C1=CCNC2.Cl.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)C(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)C(C)(C)C)CC=C2C(C)(C)C1=O.

What is the InChIKey of (8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride?

The InChIKey is KUKHIIOWZLAJHE-PNEGYFAFSA-N. The full InChI is InChI=1S/2C18H24N2O2.C13H16N2O.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)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16;/h2*8,10H,9,11H2,1-6H3;4,6,15H,5,8H2,1-3H3;1H/t2*18-;;/m10../s1.

What are the key properties of (8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride?

(8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride has a molecular weight of 853.55 g/mol, XLogP of 8.44, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;(8aS)-2-(2,2-dimethylpropanoyl)-7-isocyano-5,5,8a-trimethyl-1,3-dihydroisoquinolin-6-one;5,5,8a-trimethyl-6-oxo-2,3-dihydro-1H-isoquinoline-7-carbonitrile;hydrochloride is sourced from PubChem (CID 163834522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).