(4aR,8aR)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclopropanecarbonyl)-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;cyclopropanecarboxylic acid;methane

C52H72N6O7 — CID 161329952

About (4aR,8aR)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclopropanecarbonyl)-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;cyclopropanecarboxylic acid;methane

(4aR,8aR)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclopropanecarbonyl)-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;cyclopropanecarboxylic acid;methane (PubChem CID 161329952) has the molecular formula C52H72N6O7 and a molecular weight of 893.18 g/mol. Its IUPAC name is (4aR,8aR)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclopropanecarbonyl)-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;cyclopropanecarboxylic acid;methane.

Molecular Properties

• Compound Name: (4aR,8aR)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclopropanecarbonyl)-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;cyclopropanecarboxylic acid;methane
• PubChem CID: 161329952
• Molecular Formula: C52H72N6O7
• Molecular Weight: 893.18 g/mol
• Exact Mass: 892.55
• IUPAC Name: (4aR,8aR)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclopropanecarbonyl)-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;cyclopropanecarboxylic acid;methane
• SMILES: C.O=C(O)C1CC1.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)C3CC3)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)C3CC3)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/2C17H22N2O2.C13H18N2O.C4H6O2.CH4/c2*1-16(2)13-7-8-19(15(21)11-5-6-11)10-17(13,3)9-12(18-4)14(16)20;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;5-4(6)3-1-2-3;/h2*9,11,13H,5-8,10H2,1-3H3;7,10,15H,5-6,8H2,1-3H3;3H,1-2H2,(H,5,6);1H4/t2*13-,17+;10-,13+;;/m100../s1
• InChIKey: VLGZZWDDFZGJJQ-ZXKLVQGESA-N
• XLogP: 8.46
• TPSA: 154.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.18
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclopropanecarbonyl)-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;cyclopropanecarboxylic acid;methane?

The IUPAC name of (4aR,8aR)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclopropanecarbonyl)-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;cyclopropanecarboxylic acid;methane (CID 161329952) is (4aR,8aR)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclopropanecarbonyl)-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;cyclopropanecarboxylic acid;methane.

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

The canonical SMILES for (4aR,8aR)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclopropanecarbonyl)-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;cyclopropanecarboxylic acid;methane is C.O=C(O)C1CC1.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)C3CC3)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)C3CC3)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-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclopropanecarbonyl)-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;cyclopropanecarboxylic acid;methane?

The InChIKey is VLGZZWDDFZGJJQ-ZXKLVQGESA-N. The full InChI is InChI=1S/2C17H22N2O2.C13H18N2O.C4H6O2.CH4/c2*1-16(2)13-7-8-19(15(21)11-5-6-11)10-17(13,3)9-12(18-4)14(16)20;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;5-4(6)3-1-2-3;/h2*9,11,13H,5-8,10H2,1-3H3;7,10,15H,5-6,8H2,1-3H3;3H,1-2H2,(H,5,6);1H4/t2*13-,17+;10-,13+;;/m100../s1.

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

(4aR,8aR)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclopropanecarbonyl)-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;cyclopropanecarboxylic acid;methane has a molecular weight of 893.18 g/mol, XLogP of 8.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aR)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(cyclopropanecarbonyl)-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;cyclopropanecarboxylic acid;methane is sourced from PubChem (CID 161329952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).