2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H28N4O10 — CID 4160772

About 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4160772) has the molecular formula C32H28N4O10 and a molecular weight of 628.59 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4160772
• Molecular Formula: C32H28N4O10
• Molecular Weight: 628.59 g/mol
• Exact Mass: 628.18
• IUPAC Name: 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)ccc1O
• InChI: InChI=1S/C32H28N4O10/c1-14-9-24(38)20-13-19-17(26(28(20)30(14)39)15-5-8-23(37)25(10-15)46-4)6-7-18-27(19)32(41)34(31(18)40)16-11-21(35(42)43)29(33(2)3)22(12-16)36(44)45/h5-6,8-12,18-19,26-27,37H,7,13H2,1-4H3
• InChIKey: XBSMKBAALUMJJX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 190.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.59
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4160772) is 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)ccc1O.

What is the InChIKey of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is XBSMKBAALUMJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O10/c1-14-9-24(38)20-13-19-17(26(28(20)30(14)39)15-5-8-23(37)25(10-15)46-4)6-7-18-27(19)32(41)34(31(18)40)16-11-21(35(42)43)29(33(2)3)22(12-16)36(44)45/h5-6,8-12,18-19,26-27,37H,7,13H2,1-4H3.

What are the key properties of 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 628.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4160772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).