(3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C43H36ClFN6O10 — CID 6650487

About (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6650487) has the molecular formula C43H36ClFN6O10 and a molecular weight of 851.24 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6650487
• Molecular Formula: C43H36ClFN6O10
• Molecular Weight: 851.24 g/mol
• Exact Mass: 850.22
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)ccc1O
• InChI: InChI=1S/C43H36ClFN6O10/c1-47(2)38-33(50(57)58)19-27(20-34(38)51(59)60)48-39(53)29-15-14-28-30(37(29)41(48)55)21-32-40(54)49(46-26-12-10-25(45)11-13-26)42(56)43(32,23-6-8-24(44)9-7-23)31(28)16-4-22-5-17-35(52)36(18-22)61-3/h4-14,16-20,29-32,37,46,52H,15,21H2,1-3H3/t29-,30+,31-,32-,37-,43-/m0/s1
• InChIKey: KASQMJGNJWLHPB-XDBCSCLPSA-N
• XLogP: 6.81
• TPSA: 205.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.24
LogP ≤ 5	6.81
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,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6650487) is (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)ccc1O.

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

The InChIKey is KASQMJGNJWLHPB-XDBCSCLPSA-N. The full InChI is InChI=1S/C43H36ClFN6O10/c1-47(2)38-33(50(57)58)19-27(20-34(38)51(59)60)48-39(53)29-15-14-28-30(37(29)41(48)55)21-32-40(54)49(46-26-12-10-25(45)11-13-26)42(56)43(32,23-6-8-24(44)9-7-23)31(28)16-4-22-5-17-35(52)36(18-22)61-3/h4-14,16-20,29-32,37,46,52H,15,21H2,1-3H3/t29-,30+,31-,32-,37-,43-/m0/s1.

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

(3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 851.24 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6650487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).