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

C37H37N3O6 — CID 6653807

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

(3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6653807) has the molecular formula C37H37N3O6 and a molecular weight of 619.72 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-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)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6653807
• Molecular Formula: C37H37N3O6
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.27
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(OCCO)cc2)C1=O
• InChI: InChI=1S/C37H37N3O6/c1-3-39-33(42)28-18-17-27-29(31(28)35(39)44)21-30-34(43)40(38-25-13-9-22(2)10-14-25)36(45)37(30,24-7-5-4-6-8-24)32(27)23-11-15-26(16-12-23)46-20-19-41/h4-17,28-32,38,41H,3,18-21H2,1-2H3/t28-,29+,30-,31-,32-,37+/m0/s1
• InChIKey: RUUAETUXQZAJNV-RZLJCCINSA-N
• XLogP: 4.37
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	4.37
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)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-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)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6653807) is (3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-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)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-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)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(OCCO)cc2)C1=O.

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

The InChIKey is RUUAETUXQZAJNV-RZLJCCINSA-N. The full InChI is InChI=1S/C37H37N3O6/c1-3-39-33(42)28-18-17-27-29(31(28)35(39)44)21-30-34(43)40(38-25-13-9-22(2)10-14-25)36(45)37(30,24-7-5-4-6-8-24)32(27)23-11-15-26(16-12-23)46-20-19-41/h4-17,28-32,38,41H,3,18-21H2,1-2H3/t28-,29+,30-,31-,32-,37+/m0/s1.

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

(3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 619.72 g/mol, XLogP of 4.37, 8 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)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6653807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).