(8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride

C45H60Cl2N6O5 — CID 163435181

About (8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride

(8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride (PubChem CID 163435181) has the molecular formula C45H60Cl2N6O5 and a molecular weight of 835.92 g/mol. Its IUPAC name is (8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: (8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride
• PubChem CID: 163435181
• Molecular Formula: C45H60Cl2N6O5
• Molecular Weight: 835.92 g/mol
• Exact Mass: 834.40
• IUPAC Name: (8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride
• SMILES: Cl.Cl.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@@]2(C)CN(C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@@]2(C)CNCC=C2C(C)(C)C1=O
• InChI: InChI=1S/C18H24N2O3.C14H18N2O.C13H16N2O.2ClH/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;1-13(2)11-6-7-16(5)9-14(11,3)8-10(15-4)12(13)17;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;;/h8,10H,9,11H2,1-6H3;6,8H,7,9H2,1-3,5H3;5,7,15H,6,8H2,1-3H3;2*1H/t18-;14-;13-;;/m000../s1
• InChIKey: OREHHQCDCFMASV-RCISPQBTSA-N
• XLogP: 8.64
• TPSA: 109.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.92
LogP ≤ 5	8.64
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)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride?

The IUPAC name of (8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride (CID 163435181) is (8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride.

What is the SMILES notation for (8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride?

The canonical SMILES for (8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride is Cl.Cl.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)OC(C)(C)C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@@]2(C)CN(C)CC=C2C(C)(C)C1=O.[C-]#[N+]C1=C[C@@]2(C)CNCC=C2C(C)(C)C1=O.

What is the InChIKey of (8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride?

The InChIKey is OREHHQCDCFMASV-RCISPQBTSA-N. The full InChI is InChI=1S/C18H24N2O3.C14H18N2O.C13H16N2O.2ClH/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;1-13(2)11-6-7-16(5)9-14(11,3)8-10(15-4)12(13)17;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;;/h8,10H,9,11H2,1-6H3;6,8H,7,9H2,1-3,5H3;5,7,15H,6,8H2,1-3H3;2*1H/t18-;14-;13-;;/m000../s1.

What are the key properties of (8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride?

(8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride has a molecular weight of 835.92 g/mol, XLogP of 8.64, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-7-isocyano-2,5,5,8a-tetramethyl-1,3-dihydroisoquinolin-6-one;(8aR)-7-isocyano-5,5,8a-trimethyl-2,3-dihydro-1H-isoquinolin-6-one;tert-butyl (8aR)-7-isocyano-5,5,8a-trimethyl-6-oxo-1,3-dihydroisoquinoline-2-carboxylate;dihydrochloride is sourced from PubChem (CID 163435181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).