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

C43H40N6O11 — CID 3374399

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

2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-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 3374399) has the molecular formula C43H40N6O11 and a molecular weight of 816.82 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-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: 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-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: 3374399
• Molecular Formula: C43H40N6O11
• Molecular Weight: 816.82 g/mol
• Exact Mass: 816.28
• IUPAC Name: 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)c(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c(OC)c1
• InChI: InChI=1S/C43H40N6O11/c1-22-11-13-24(14-12-22)44-47-40(52)30-21-29-27(37(36-33(50)19-26(59-4)20-34(36)60-5)43(30,42(47)54)23-9-7-6-8-10-23)15-16-28-35(29)41(53)46(39(28)51)25-17-31(48(55)56)38(45(2)3)32(18-25)49(57)58/h6-15,17-20,28-30,35,37,44,50H,16,21H2,1-5H3
• InChIKey: VPSIOUBHVZCTMC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 215.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.82
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-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 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3374399) is 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-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 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-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 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)c(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c(OC)c1.

What is the InChIKey of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-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 VPSIOUBHVZCTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N6O11/c1-22-11-13-24(14-12-22)44-47-40(52)30-21-29-27(37(36-33(50)19-26(59-4)20-34(36)60-5)43(30,42(47)54)23-9-7-6-8-10-23)15-16-28-35(29)41(53)46(39(28)51)25-17-31(48(55)56)38(45(2)3)32(18-25)49(57)58/h6-15,17-20,28-30,35,37,44,50H,16,21H2,1-5H3.

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

2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-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 816.82 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-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 3374399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).