(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C47H38N2O6 — CID 6660825

IUPAC(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)C(c3ccccc3)=CC(=O)[C@@]12c1ccccc1
InChIInChI=1S/C47H38N2O6/c1-55-39-19-11-18-38(50)42(39)43-33-24-25-34-41(46(54)49(45(34)53)32-22-20-31(21-23-32)48-30-16-9-4-10-17-30)36(33)26-37-44(52)35(28-12-5-2-6-13-28)27-40(51)47(37,43)29-14-7-3-8-15-29/h2-24,27,34,36-37,41,43,48,50H,25-26H2,1H3/t34-,36+,37-,41-,43+,47-/m0/s1
InChIKeyFJVKCGPFFVAZDK-TYZAUBNGSA-N
MW726.83 g/mol
LogP8.17
Rot. Bonds7

About (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6660825) has the molecular formula C47H38N2O6 and a molecular weight of 726.83 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6660825
Molecular FormulaC47H38N2O6
Molecular Weight726.83 g/mol
Exact Mass726.27
IUPAC Name(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)C(c3ccccc3)=CC(=O)[C@@]12c1ccccc1
InChIInChI=1S/C47H38N2O6/c1-55-39-19-11-18-38(50)42(39)43-33-24-25-34-41(46(54)49(45(34)53)32-22-20-31(21-23-32)48-30-16-9-4-10-17-30)36(33)26-37-44(52)35(28-12-5-2-6-13-28)27-40(51)47(37,43)29-14-7-3-8-15-29/h2-24,27,34,36-37,41,43,48,50H,25-26H2,1H3/t34-,36+,37-,41-,43+,47-/m0/s1
InChIKeyFJVKCGPFFVAZDK-TYZAUBNGSA-N
XLogP8.17
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3483452
2-(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3686120
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-acetylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660818
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethenylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660805
2-(4-anilinophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4175352
2-(4-anilinophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3293407
2-(4-anilinophenyl)-6-(4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5067473
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660521
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661585
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660354
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-acetylphenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660476
2-(4-benzoylphenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5098156

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6660825) is (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-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,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)C(c3ccccc3)=CC(=O)[C@@]12c1ccccc1.
What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is FJVKCGPFFVAZDK-TYZAUBNGSA-N. The full InChI is InChI=1S/C47H38N2O6/c1-55-39-19-11-18-38(50)42(39)43-33-24-25-34-41(46(54)49(45(34)53)32-22-20-31(21-23-32)48-30-16-9-4-10-17-30)36(33)26-37-44(52)35(28-12-5-2-6-13-28)27-40(51)47(37,43)29-14-7-3-8-15-29/h2-24,27,34,36-37,41,43,48,50H,25-26H2,1H3/t34-,36+,37-,41-,43+,47-/m0/s1.
What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 726.83 g/mol, XLogP of 8.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6660825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).