N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide

C33H48N2O6 — CID 98505593

About N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide

N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide (PubChem CID 98505593) has the molecular formula C33H48N2O6 and a molecular weight of 568.76 g/mol. Its IUPAC name is N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide.

Molecular Properties

• Compound Name: N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
• PubChem CID: 98505593
• Molecular Formula: C33H48N2O6
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.35
• IUPAC Name: N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
• SMILES: CCCC[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)CCCCCNC(=O)COc1ccc2c(CCC)cc(=O)oc2c1
• InChI: InChI=1S/C33H48N2O6/c1-3-5-13-28-27-12-8-9-17-33(27,39)18-20-35(28)31(37)14-7-6-10-19-34-30(36)23-40-25-15-16-26-24(11-4-2)21-32(38)41-29(26)22-25/h15-16,21-22,27-28,39H,3-14,17-20,23H2,1-2H3,(H,34,36)/t27-,28-,33-/m1/s1
• InChIKey: SVEBDROQSZHXOV-AZWXHJKFSA-N
• XLogP: 5.51
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide?

The IUPAC name of N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide (CID 98505593) is N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide.

What is the SMILES notation for N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide?

The canonical SMILES for N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide is CCCC[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)CCCCCNC(=O)COc1ccc2c(CCC)cc(=O)oc2c1.

What is the InChIKey of N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide?

The InChIKey is SVEBDROQSZHXOV-AZWXHJKFSA-N. The full InChI is InChI=1S/C33H48N2O6/c1-3-5-13-28-27-12-8-9-17-33(27,39)18-20-35(28)31(37)14-7-6-10-19-34-30(36)23-40-25-15-16-26-24(11-4-2)21-32(38)41-29(26)22-25/h15-16,21-22,27-28,39H,3-14,17-20,23H2,1-2H3,(H,34,36)/t27-,28-,33-/m1/s1.

What are the key properties of N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide?

N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide has a molecular weight of 568.76 g/mol, XLogP of 5.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide is sourced from PubChem (CID 98505593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).