(3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C34H34N2O6 — CID 6666102

About (3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666102) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is (3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666102
• Molecular Formula: C34H34N2O6
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.24
• IUPAC Name: (3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C1=O)[C@@H](c1ccc(CO)o1)C1=CC[C@@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C34H34N2O6/c1-19-15-27(38)26-16-25-23(30(31(26)32(19)39)28-10-7-22(18-37)42-28)8-9-24-29(25)34(41)36(33(24)40)21-11-13-35(14-12-21)17-20-5-3-2-4-6-20/h2-8,10,15,21,24-25,29-30,37H,9,11-14,16-18H2,1H3/t24-,25+,29-,30+/m0/s1
• InChIKey: DKQLZAQGKALUMV-XLHSGLJYSA-N
• XLogP: 3.87
• TPSA: 108.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666102) is (3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)[C@@H](c1ccc(CO)o1)C1=CC[C@@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)[C@@H]3[C@@H]1C2.

What is the InChIKey of (3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is DKQLZAQGKALUMV-XLHSGLJYSA-N. The full InChI is InChI=1S/C34H34N2O6/c1-19-15-27(38)26-16-25-23(30(31(26)32(19)39)28-10-7-22(18-37)42-28)8-9-24-29(25)34(41)36(33(24)40)21-11-13-35(14-12-21)17-20-5-3-2-4-6-20/h2-8,10,15,21,24-25,29-30,37H,9,11-14,16-18H2,1H3/t24-,25+,29-,30+/m0/s1.

What are the key properties of (3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 566.65 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).