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

C37H35N5O11 — CID 6658467

About (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6658467) has the molecular formula C37H35N5O11 and a molecular weight of 725.71 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6658467
• Molecular Formula: C37H35N5O11
• Molecular Weight: 725.71 g/mol
• Exact Mass: 725.23
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@]12C
• InChI: InChI=1S/C37H35N5O11/c1-37-24(34(45)40(36(37)47)18-9-7-6-8-10-18)17-23-21(31(37)30-27(52-4)15-20(43)16-28(30)53-5)11-12-22-29(23)35(46)39(33(22)44)19-13-25(41(48)49)32(38(2)3)26(14-19)42(50)51/h6-11,13-16,22-24,29,31,43H,12,17H2,1-5H3/t22-,23+,24-,29-,31+,37+/m0/s1
• InChIKey: WZGBNOQNSPFCAP-IXBZTQLPSA-N
• XLogP: 4.73
• TPSA: 202.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.71
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
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)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6658467) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@]12C.

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

The InChIKey is WZGBNOQNSPFCAP-IXBZTQLPSA-N. The full InChI is InChI=1S/C37H35N5O11/c1-37-24(34(45)40(36(37)47)18-9-7-6-8-10-18)17-23-21(31(37)30-27(52-4)15-20(43)16-28(30)53-5)11-12-22-29(23)35(46)39(33(22)44)19-13-25(41(48)49)32(38(2)3)26(14-19)42(50)51/h6-11,13-16,22-24,29,31,43H,12,17H2,1-5H3/t22-,23+,24-,29-,31+,37+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-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-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 725.71 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 12 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-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6658467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).