(3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H27BrN4O9 — CID 6662609

About (3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662609) has the molecular formula C32H27BrN4O9 and a molecular weight of 691.49 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662609
• Molecular Formula: C32H27BrN4O9
• Molecular Weight: 691.49 g/mol
• Exact Mass: 690.10
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: Cc1cc([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]3CC3=C2C(=O)C=C(Br)C3=O)cc(C)c1O
• InChI: InChI=1S/C32H27BrN4O9/c1-13-7-15(8-14(2)29(13)39)25-17-5-6-18-26(19(17)11-20-27(25)24(38)12-21(33)30(20)40)32(42)35(31(18)41)16-9-22(36(43)44)28(34(3)4)23(10-16)37(45)46/h5,7-10,12,18-19,25-26,39H,6,11H2,1-4H3/t18-,19+,25-,26-/m0/s1
• InChIKey: FFNSAKPDPCELNA-ORSSICPCSA-N
• XLogP: 4.86
• TPSA: 181.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.49
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662609) is (3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is Cc1cc([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]3CC3=C2C(=O)C=C(Br)C3=O)cc(C)c1O.

What is the InChIKey of (3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is FFNSAKPDPCELNA-ORSSICPCSA-N. The full InChI is InChI=1S/C32H27BrN4O9/c1-13-7-15(8-14(2)29(13)39)25-17-5-6-18-26(19(17)11-20-27(25)24(38)12-21(33)30(20)40)32(42)35(31(18)41)16-9-22(36(43)44)28(34(3)4)23(10-16)37(45)46/h5,7-10,12,18-19,25-26,39H,6,11H2,1-4H3/t18-,19+,25-,26-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 691.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).