(3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C39H38N4O5 — CID 6666654

About (3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666654) has the molecular formula C39H38N4O5 and a molecular weight of 642.76 g/mol. Its IUPAC name is (3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666654
• Molecular Formula: C39H38N4O5
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.28
• IUPAC Name: (3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(O)cc3)C3=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]2C1=O
• InChI: InChI=1S/C39H38N4O5/c1-21-22(2)36(46)39(3)32(35(21)45)20-31-29(34(39)23-6-16-28(44)17-7-23)18-19-30-33(31)38(48)43(37(30)47)27-14-10-25(11-15-27)41-40-24-8-12-26(13-9-24)42(4)5/h6-18,30-34,44H,19-20H2,1-5H3/b41-40+/t30-,31+,32-,33-,34-,39+/m0/s1
• InChIKey: AJIZDJVCKRLAME-IHXOTAOESA-N
• XLogP: 7.22
• TPSA: 119.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666654) is (3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(O)cc3)C3=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]2C1=O.

What is the InChIKey of (3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is AJIZDJVCKRLAME-IHXOTAOESA-N. The full InChI is InChI=1S/C39H38N4O5/c1-21-22(2)36(46)39(3)32(35(21)45)20-31-29(34(39)23-6-16-28(44)17-7-23)18-19-30-33(31)38(48)43(37(30)47)27-14-10-25(11-15-27)41-40-24-8-12-26(13-9-24)42(4)5/h6-18,30-34,44H,19-20H2,1-5H3/b41-40+/t30-,31+,32-,33-,34-,39+/m0/s1.

What are the key properties of (3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 642.76 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,10aR,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).