(3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C38H33N3O6 — CID 6653659

About (3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6653659) has the molecular formula C38H33N3O6 and a molecular weight of 627.70 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6653659
• Molecular Formula: C38H33N3O6
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.24
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]54)[C@H](c4ccc(CO)o4)[C@]3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C38H33N3O6/c1-22-12-14-24(15-13-22)39-41-35(44)30-20-29-27(17-18-28-32(29)36(45)40(34(28)43)25-10-6-3-7-11-25)33(31-19-16-26(21-42)47-31)38(30,37(41)46)23-8-4-2-5-9-23/h2-17,19,28-30,32-33,39,42H,18,20-21H2,1H3/t28-,29+,30-,32-,33+,38+/m0/s1
• InChIKey: FQIVORGUYOUACD-WZWNWFHQSA-N
• XLogP: 5.27
• TPSA: 120.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6653659) is (3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]54)[C@H](c4ccc(CO)o4)[C@]3(c3ccccc3)C2=O)cc1.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is FQIVORGUYOUACD-WZWNWFHQSA-N. The full InChI is InChI=1S/C38H33N3O6/c1-22-12-14-24(15-13-22)39-41-35(44)30-20-29-27(17-18-28-32(29)36(45)40(34(28)43)25-10-6-3-7-11-25)33(31-19-16-26(21-42)47-31)38(30,37(41)46)23-8-4-2-5-9-23/h2-17,19,28-30,32-33,39,42H,18,20-21H2,1H3/t28-,29+,30-,32-,33+,38+/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 627.70 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6653659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).