(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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid

C51H68N6O10 — CID 160868795

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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid

(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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid (PubChem CID 160868795) has the molecular formula C51H68N6O10 and a molecular weight of 925.14 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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid.

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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid
• PubChem CID: 160868795
• Molecular Formula: C51H68N6O10
• Molecular Weight: 925.14 g/mol
• Exact Mass: 924.50
• 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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid
• SMILES: O=C(O)C1COC1.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)C3COC3)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)C3COC3)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/2C17H22N2O3.C13H18N2O.C4H6O3/c2*1-16(2)13-5-6-19(15(21)11-8-22-9-11)10-17(13,3)7-12(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)3-1-7-2-3/h2*7,11,13H,5-6,8-10H2,1-3H3;7,10,15H,5-6,8H2,1-3H3;3H,1-2H2,(H,5,6)/t2*13-,17+;10-,13+;/m100./s1
• InChIKey: SLMILIYJYLYEDZ-BWONLREFSA-N
• XLogP: 5.53
• TPSA: 181.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.14
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid?

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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid (CID 160868795) 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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid.

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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid?

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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid is O=C(O)C1COC1.[C-]#[N+]C1=C[C@@]2(C)CN(C(=O)C3COC3)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)CN(C(=O)C3COC3)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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid?

The InChIKey is SLMILIYJYLYEDZ-BWONLREFSA-N. The full InChI is InChI=1S/2C17H22N2O3.C13H18N2O.C4H6O3/c2*1-16(2)13-5-6-19(15(21)11-8-22-9-11)10-17(13,3)7-12(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)3-1-7-2-3/h2*7,11,13H,5-6,8-10H2,1-3H3;7,10,15H,5-6,8H2,1-3H3;3H,1-2H2,(H,5,6)/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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid?

(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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid has a molecular weight of 925.14 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 10 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-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-7-isocyano-5,5,8a-trimethyl-2-(oxetane-3-carbonyl)-1,3,4,4a-tetrahydroisoquinolin-6-one;oxetane-3-carboxylic acid is sourced from PubChem (CID 160868795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).