(3aS,6R,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C35H28N4O9 — CID 6666219

About (3aS,6R,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666219) has the molecular formula C35H28N4O9 and a molecular weight of 648.63 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666219
• Molecular Formula: C35H28N4O9
• Molecular Weight: 648.63 g/mol
• Exact Mass: 648.19
• IUPAC Name: (3aS,6R,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C1=O)[C@@H](c1c(O)ccc3ccccc13)C1=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]1C2
• InChI: InChI=1S/C35H28N4O9/c1-16-12-27(41)23-15-22-20(30(31(23)33(16)42)29-19-7-5-4-6-17(19)8-11-26(29)40)9-10-21-28(22)35(44)37(34(21)43)18-13-24(38(45)46)32(36(2)3)25(14-18)39(47)48/h4-9,11-14,21-22,28,30,40H,10,15H2,1-3H3/t21-,22+,28-,30+/m0/s1
• InChIKey: YGSYISJCKMXDCT-UFZJNTIGSA-N
• XLogP: 5.06
• TPSA: 181.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.63
LogP ≤ 5	5.06
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': '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 (3aS,6R,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666219) is (3aS,6R,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-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)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)[C@@H](c1c(O)ccc3ccccc13)C1=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]1C2.

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

The InChIKey is YGSYISJCKMXDCT-UFZJNTIGSA-N. The full InChI is InChI=1S/C35H28N4O9/c1-16-12-27(41)23-15-22-20(30(31(23)33(16)42)29-19-7-5-4-6-17(19)8-11-26(29)40)9-10-21-28(22)35(44)37(34(21)43)18-13-24(38(45)46)32(36(2)3)25(14-18)39(47)48/h4-9,11-14,21-22,28,30,40H,10,15H2,1-3H3/t21-,22+,28-,30+/m0/s1.

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

(3aS,6R,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 648.63 g/mol, XLogP of 5.06, 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)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).