2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide

C26H38N4O5 — CID 155566768

About 2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide

2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide (PubChem CID 155566768) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide.

Molecular Properties

• Compound Name: 2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide
• PubChem CID: 155566768
• Molecular Formula: C26H38N4O5
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.28
• IUPAC Name: 2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide
• SMILES: COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCCCCCN)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C26H38N4O5/c1-30-14-11-25-22-17-7-8-19(33-2)23(22)35-24(25)18(9-10-26(25,32)20(30)15-17)29-34-16-21(31)28-13-6-4-3-5-12-27/h7-8,20,24,32H,3-6,9-16,27H2,1-2H3,(H,28,31)/b29-18-/t20-,24+,25+,26-/m1/s1
• InChIKey: XQNZPKPPVZDHBE-JYMHZSFDSA-N
• XLogP: 1.49
• TPSA: 118.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide?

The IUPAC name of 2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide (CID 155566768) is 2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide.

What is the SMILES notation for 2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide?

The canonical SMILES for 2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide is COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCCCCCN)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of 2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide?

The InChIKey is XQNZPKPPVZDHBE-JYMHZSFDSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-30-14-11-25-22-17-7-8-19(33-2)23(22)35-24(25)18(9-10-26(25,32)20(30)15-17)29-34-16-21(31)28-13-6-4-3-5-12-27/h7-8,20,24,32H,3-6,9-16,27H2,1-2H3,(H,28,31)/b29-18-/t20-,24+,25+,26-/m1/s1.

What are the key properties of 2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide?

2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide has a molecular weight of 486.61 g/mol, XLogP of 1.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxy-N-(6-aminohexyl)acetamide is sourced from PubChem (CID 155566768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).