N-[6-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide

C31H44N2O6 — CID 42235376

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

N-[6-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 42235376) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is N-[6-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

• Compound Name: N-[6-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
• PubChem CID: 42235376
• Molecular Formula: C31H44N2O6
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.32
• IUPAC Name: N-[6-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
• SMILES: CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12
• InChI: InChI=1S/C31H44N2O6/c1-3-4-10-23-19-29(36)39-30-22(2)26(14-13-25(23)30)38-21-27(34)32-17-9-5-6-12-28(35)33-18-16-31(37)15-8-7-11-24(31)20-33/h13-14,19,24,37H,3-12,15-18,20-21H2,1-2H3,(H,32,34)/t24-,31+/m0/s1
• InChIKey: GBZYBALMYRKYFJ-QXNWPYRLSA-N
• XLogP: 4.65
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	4.65
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-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide?

The IUPAC name of N-[6-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide (CID 42235376) is N-[6-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide.

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

The canonical SMILES for N-[6-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide is CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12.

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

The InChIKey is GBZYBALMYRKYFJ-QXNWPYRLSA-N. The full InChI is InChI=1S/C31H44N2O6/c1-3-4-10-23-19-29(36)39-30-22(2)26(14-13-25(23)30)38-21-27(34)32-17-9-5-6-12-28(35)33-18-16-31(37)15-8-7-11-24(31)20-33/h13-14,19,24,37H,3-12,15-18,20-21H2,1-2H3,(H,32,34)/t24-,31+/m0/s1.

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

N-[6-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 540.70 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 42235376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).