(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H34N8O14 — CID 6638075

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638075) has the molecular formula C37H34N8O14 and a molecular weight of 814.72 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6638075
• Molecular Formula: C37H34N8O14
• Molecular Weight: 814.72 g/mol
• Exact Mass: 814.22
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(O)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(c4cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c4)C(=O)[C@@H]23)c1
• InChI: InChI=1S/C37H34N8O14/c1-38(2)32-24(42(51)52)10-16(11-25(32)43(53)54)40-34(47)20-8-7-19-21(30(20)36(40)49)15-23-31(29(19)22-14-18(59-5)6-9-28(22)46)37(50)41(35(23)48)17-12-26(44(55)56)33(39(3)4)27(13-17)45(57)58/h6-7,9-14,20-21,23,29-31,46H,8,15H2,1-5H3/t20-,21+,23+,29+,30-,31+/m0/s1
• InChIKey: SWIDQASFGRQGHZ-UQNWHGRDSA-N
• XLogP: 4.21
• TPSA: 283.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.72
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638075) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(O)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(c4cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c4)C(=O)[C@@H]23)c1.

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

The InChIKey is SWIDQASFGRQGHZ-UQNWHGRDSA-N. The full InChI is InChI=1S/C37H34N8O14/c1-38(2)32-24(42(51)52)10-16(11-25(32)43(53)54)40-34(47)20-8-7-19-21(30(20)36(40)49)15-23-31(29(19)22-14-18(59-5)6-9-28(22)46)37(50)41(35(23)48)17-12-26(44(55)56)33(39(3)4)27(13-17)45(57)58/h6-7,9-14,20-21,23,29-31,46H,8,15H2,1-5H3/t20-,21+,23+,29+,30-,31+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 814.72 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).