(3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C39H36N4O6 — CID 6664669

About (3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664669) has the molecular formula C39H36N4O6 and a molecular weight of 656.74 g/mol. Its IUPAC name is (3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6664669
• Molecular Formula: C39H36N4O6
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.26
• IUPAC Name: (3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]43)[C@@H]2c2ccc(OCCO)cc2)C1=O
• InChI: InChI=1S/C39H36N4O6/c1-22-20-33(45)36-32(37(22)46)21-31-29(34(36)23-4-14-28(15-5-23)49-19-18-44)16-17-30-35(31)39(48)43(38(30)47)27-12-8-25(9-13-27)41-40-24-6-10-26(11-7-24)42(2)3/h4-16,20,30-31,34-35,44H,17-19,21H2,1-3H3/b41-40+/t30-,31+,34-,35-/m0/s1
• InChIKey: XPXDEOZWBNAIGR-JOIWCHPESA-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,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664669) is (3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]43)[C@@H]2c2ccc(OCCO)cc2)C1=O.

What is the InChIKey of (3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is XPXDEOZWBNAIGR-JOIWCHPESA-N. The full InChI is InChI=1S/C39H36N4O6/c1-22-20-33(45)36-32(37(22)46)21-31-29(34(36)23-4-14-28(15-5-23)49-19-18-44)16-17-30-35(31)39(48)43(38(30)47)27-12-8-25(9-13-27)41-40-24-6-10-26(11-7-24)42(2)3/h4-16,20,30-31,34-35,44H,17-19,21H2,1-3H3/b41-40+/t30-,31+,34-,35-/m0/s1.

What are the key properties of (3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-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,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).