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

C38H39N3O7 — CID 6651528

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

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6651528) has the molecular formula C38H39N3O7 and a molecular weight of 649.74 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6651528
• Molecular Formula: C38H39N3O7
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.28
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCCN1C(=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]3c2c(O)cc(OC)cc2OC)C1=O
• InChI: InChI=1S/C38H39N3O7/c1-5-17-40-34(43)26-16-15-25-27(31(26)36(40)45)20-28-35(44)41(39-23-13-11-21(2)12-14-23)37(46)38(28,22-9-7-6-8-10-22)33(25)32-29(42)18-24(47-3)19-30(32)48-4/h6-15,18-19,26-28,31,33,39,42H,5,16-17,20H2,1-4H3/t26-,27+,28-,31-,33+,38+/m0/s1
• InChIKey: MYHXCSCGDFPZFH-TUCQOUOISA-N
• XLogP: 5.11
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6651528) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-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,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=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]3c2c(O)cc(OC)cc2OC)C1=O.

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

The InChIKey is MYHXCSCGDFPZFH-TUCQOUOISA-N. The full InChI is InChI=1S/C38H39N3O7/c1-5-17-40-34(43)26-16-15-25-27(31(26)36(40)45)20-28-35(44)41(39-23-13-11-21(2)12-14-23)37(46)38(28,22-9-7-6-8-10-22)33(25)32-29(42)18-24(47-3)19-30(32)48-4/h6-15,18-19,26-28,31,33,39,42H,5,16-17,20H2,1-4H3/t26-,27+,28-,31-,33+,38+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 649.74 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6651528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).