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

C37H37N3O5 — CID 6652302

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(3-hydroxyphenyl)-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 6652302) has the molecular formula C37H37N3O5 and a molecular weight of 603.72 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(3-hydroxyphenyl)-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,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(3-hydroxyphenyl)-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: 6652302
• Molecular Formula: C37H37N3O5
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.27
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(3-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-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(C(C)(C)C)C(=O)[C@@H]54)[C@H](c4cccc(O)c4)[C@]3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C37H37N3O5/c1-21-13-15-24(16-14-21)38-40-33(43)29-20-28-26(17-18-27-30(28)34(44)39(32(27)42)36(2,3)4)31(22-9-8-12-25(41)19-22)37(29,35(40)45)23-10-6-5-7-11-23/h5-17,19,27-31,38,41H,18,20H2,1-4H3/t27-,28+,29-,30-,31-,37+/m0/s1
• InChIKey: YVDIHQFKXFMABD-JMBSOSRTSA-N
• XLogP: 5.48
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-2-tert-butyl-6-(3-hydroxyphenyl)-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,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(3-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6652302) is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(3-hydroxyphenyl)-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,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(3-hydroxyphenyl)-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,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(3-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-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(C(C)(C)C)C(=O)[C@@H]54)[C@H](c4cccc(O)c4)[C@]3(c3ccccc3)C2=O)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(3-hydroxyphenyl)-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 YVDIHQFKXFMABD-JMBSOSRTSA-N. The full InChI is InChI=1S/C37H37N3O5/c1-21-13-15-24(16-14-21)38-40-33(43)29-20-28-26(17-18-27-30(28)34(44)39(32(27)42)36(2,3)4)31(22-9-8-12-25(41)19-22)37(29,35(40)45)23-10-6-5-7-11-23/h5-17,19,27-31,38,41H,18,20H2,1-4H3/t27-,28+,29-,30-,31-,37+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(3-hydroxyphenyl)-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 603.72 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(3-hydroxyphenyl)-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 6652302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).