7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C38H44N4O6 — CID 3082559

About 7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 3082559) has the molecular formula C38H44N4O6 and a molecular weight of 652.79 g/mol. Its IUPAC name is 7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

• Compound Name: 7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• PubChem CID: 3082559
• Molecular Formula: C38H44N4O6
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.33
• IUPAC Name: 7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• SMILES: COc1ccc2c3c1OC1C(=NN=C4CCC5(O)C6Cc7ccc(O)c8c7C5(CCN6C)C4O8)CCC4(O)C(C2)N(CC2CC2)CCC314
• InChI: InChI=1S/C38H44N4O6/c1-41-15-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,44)27(41)17-21)39-40-24-10-12-38(45)28-18-22-6-8-26(46-2)32-30(22)36(38,34(24)48-32)14-16-42(28)19-20-3-4-20/h5-8,20,27-28,33-34,43-45H,3-4,9-19H2,1-2H3
• InChIKey: ORPKJVOXWSMNDJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 119.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The IUPAC name of 7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 3082559) is 7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

What is the SMILES notation for 7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The canonical SMILES for 7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is COc1ccc2c3c1OC1C(=NN=C4CCC5(O)C6Cc7ccc(O)c8c7C5(CCN6C)C4O8)CCC4(O)C(C2)N(CC2CC2)CCC314.

What is the InChIKey of 7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The InChIKey is ORPKJVOXWSMNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O6/c1-41-15-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,44)27(41)17-21)39-40-24-10-12-38(45)28-18-22-6-8-26(46-2)32-30(22)36(38,34(24)48-32)14-16-42(28)19-20-3-4-20/h5-8,20,27-28,33-34,43-45H,3-4,9-19H2,1-2H3.

What are the key properties of 7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 652.79 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 3082559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).