(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C39H36N4O6 — CID 6666151

About (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666151) has the molecular formula C39H36N4O6 and a molecular weight of 656.74 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-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-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666151
• Molecular Formula: C39H36N4O6
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.26
• IUPAC Name: (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-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](c1ccccc1OCCO)C1=CC[C@@H]3C(=O)N(c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C39H36N4O6/c1-22-20-32(45)31-21-30-27(34(36(31)37(22)46)28-6-4-5-7-33(28)49-19-18-44)16-17-29-35(30)39(48)43(38(29)47)26-14-10-24(11-15-26)41-40-23-8-12-25(13-9-23)42(2)3/h4-16,20,29-30,34-35,44H,17-19,21H2,1-3H3/b41-40+/t29-,30+,34+,35-/m0/s1
• InChIKey: FKSGSKWCZAEXHH-JHDVMTGGSA-N
• XLogP: 6.17
• TPSA: 128.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.74
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-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-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666151) is (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-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-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-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-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-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](c1ccccc1OCCO)C1=CC[C@@H]3C(=O)N(c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)C(=O)[C@@H]3[C@@H]1C2.

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

The InChIKey is FKSGSKWCZAEXHH-JHDVMTGGSA-N. The full InChI is InChI=1S/C39H36N4O6/c1-22-20-32(45)31-21-30-27(34(36(31)37(22)46)28-6-4-5-7-33(28)49-19-18-44)16-17-29-35(30)39(48)43(38(29)47)26-14-10-24(11-15-26)41-40-23-8-12-25(13-9-23)42(2)3/h4-16,20,29-30,34-35,44H,17-19,21H2,1-3H3/b41-40+/t29-,30+,34+,35-/m0/s1.

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

(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 656.74 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).