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

C41H34Cl2N6O10 — CID 6654781

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654781) has the molecular formula C41H34Cl2N6O10 and a molecular weight of 841.66 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-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)-8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654781
• Molecular Formula: C41H34Cl2N6O10
• Molecular Weight: 841.66 g/mol
• Exact Mass: 840.17
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)[C@@H]42)[C@@H]3c2cccc(O)c2)cc1
• InChI: InChI=1S/C41H34Cl2N6O10/c1-45(2)36-32(48(55)56)17-23(18-33(36)49(57)58)46-37(51)27-13-12-26-28(34(27)39(46)53)19-29-38(52)47(44-31-14-9-22(42)16-30(31)43)40(54)41(29,21-7-10-25(59-3)11-8-21)35(26)20-5-4-6-24(50)15-20/h4-12,14-18,27-29,34-35,44,50H,13,19H2,1-3H3/t27-,28+,29-,34-,35-,41+/m0/s1
• InChIKey: KEHOZKFXSSBXRG-FCEMZPDOSA-N
• XLogP: 6.78
• TPSA: 205.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.66
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-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)-8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654781) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-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)-8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-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)-8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)[C@@H]42)[C@@H]3c2cccc(O)c2)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is KEHOZKFXSSBXRG-FCEMZPDOSA-N. The full InChI is InChI=1S/C41H34Cl2N6O10/c1-45(2)36-32(48(55)56)17-23(18-33(36)49(57)58)46-37(51)27-13-12-26-28(34(27)39(46)53)19-29-38(52)47(44-31-14-9-22(42)16-30(31)43)40(54)41(29,21-7-10-25(59-3)11-8-21)35(26)20-5-4-6-24(50)15-20/h4-12,14-18,27-29,34-35,44,50H,13,19H2,1-3H3/t27-,28+,29-,34-,35-,41+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 841.66 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6654781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).