(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C42H34N2O6 — CID 6663827

IUPAC(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]43)[C@@H]2c2ccc(OCc3ccccc3)cc2O)C1=O
InChIInChI=1S/C42H34N2O6/c1-24-20-36(46)39-34(40(24)47)22-33-30(37(39)31-17-16-29(21-35(31)45)50-23-25-8-4-2-5-9-25)18-19-32-38(33)42(49)44(41(32)48)28-14-12-27(13-15-28)43-26-10-6-3-7-11-26/h2-18,20-21,32-33,37-38,43,45H,19,22-23H2,1H3/t32-,33+,37+,38-/m0/s1
InChIKeyPIVBPNFMEHZJDS-KUZRUJOZSA-N
MW662.74 g/mol
LogP7.35
Rot. Bonds7

About (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663827) has the molecular formula C42H34N2O6 and a molecular weight of 662.74 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-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-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6663827
Molecular FormulaC42H34N2O6
Molecular Weight662.74 g/mol
Exact Mass662.24
IUPAC Name(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]43)[C@@H]2c2ccc(OCc3ccccc3)cc2O)C1=O
InChIInChI=1S/C42H34N2O6/c1-24-20-36(46)39-34(40(24)47)22-33-30(37(39)31-17-16-29(21-35(31)45)50-23-25-8-4-2-5-9-25)18-19-32-38(33)42(49)44(41(32)48)28-14-12-27(13-15-28)43-26-10-6-3-7-11-26/h2-18,20-21,32-33,37-38,43,45H,19,22-23H2,1H3/t32-,33+,37+,38-/m0/s1
InChIKeyPIVBPNFMEHZJDS-KUZRUJOZSA-N
XLogP7.35
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4140271
(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665005
(3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663816
(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663903
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662294
(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664093
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663826
2-(4-benzoylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3425585
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665322
6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5045964
2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5060741
(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662288

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-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-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663827) is (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-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-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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(Nc6ccccc6)cc5)C(=O)[C@@H]43)[C@@H]2c2ccc(OCc3ccccc3)cc2O)C1=O.
What is the InChIKey of (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is PIVBPNFMEHZJDS-KUZRUJOZSA-N. The full InChI is InChI=1S/C42H34N2O6/c1-24-20-36(46)39-34(40(24)47)22-33-30(37(39)31-17-16-29(21-35(31)45)50-23-25-8-4-2-5-9-25)18-19-32-38(33)42(49)44(41(32)48)28-14-12-27(13-15-28)43-26-10-6-3-7-11-26/h2-18,20-21,32-33,37-38,43,45H,19,22-23H2,1H3/t32-,33+,37+,38-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 662.74 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).