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

C42H38N6O9 — CID 6651931

About (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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 6651931) has the molecular formula C42H38N6O9 and a molecular weight of 770.80 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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: 6651931
• Molecular Formula: C42H38N6O9
• Molecular Weight: 770.80 g/mol
• Exact Mass: 770.27
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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(c6cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c6)C(=O)[C@@H]54)[C@H](c4cccc(C)c4O)[C@]3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C42H38N6O9/c1-22-13-15-25(16-14-22)43-46-39(51)31-21-30-27(35(29-12-8-9-23(2)37(29)49)42(31,41(46)53)24-10-6-5-7-11-24)17-18-28-34(30)40(52)45(38(28)50)26-19-32(47(54)55)36(44(3)4)33(20-26)48(56)57/h5-17,19-20,28,30-31,34-35,43,49H,18,21H2,1-4H3/t28-,30+,31-,34-,35+,42+/m0/s1
• InChIKey: WFSLZBGCIOBODB-XTWWQBDSSA-N
• XLogP: 6.08
• TPSA: 196.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.80
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6651931) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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(c6cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c6)C(=O)[C@@H]54)[C@H](c4cccc(C)c4O)[C@]3(c3ccccc3)C2=O)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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 WFSLZBGCIOBODB-XTWWQBDSSA-N. The full InChI is InChI=1S/C42H38N6O9/c1-22-13-15-25(16-14-22)43-46-39(51)31-21-30-27(35(29-12-8-9-23(2)37(29)49)42(31,41(46)53)24-10-6-5-7-11-24)17-18-28-34(30)40(52)45(38(28)50)26-19-32(47(54)55)36(44(3)4)33(20-26)48(56)57/h5-17,19-20,28,30-31,34-35,43,49H,18,21H2,1-4H3/t28-,30+,31-,34-,35+,42+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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 770.80 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-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 6651931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).