(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C42H36ClN3O6 — CID 6652510

IUPAC(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(O)cc2)C(=O)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C42H36ClN3O6/c43-27-7-4-8-30(23-27)46-39(49)35-24-34-32(37(25-9-15-31(47)16-10-25)42(35,41(46)51)26-5-2-1-3-6-26)17-18-33-36(34)40(50)45(38(33)48)29-13-11-28(12-14-29)44-19-21-52-22-20-44/h1-17,23,33-37,47H,18-22,24H2/t33-,34+,35-,36-,37-,42+/m0/s1
InChIKeyMUYZFLGQWQILKY-NTGIBGHYSA-N
MW714.22 g/mol
LogP6.25
Rot. Bonds5

About (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6652510) has the molecular formula C42H36ClN3O6 and a molecular weight of 714.22 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6652510
Molecular FormulaC42H36ClN3O6
Molecular Weight714.22 g/mol
Exact Mass713.23
IUPAC Name(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(O)cc2)C(=O)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C42H36ClN3O6/c43-27-7-4-8-30(23-27)46-39(49)35-24-34-32(37(25-9-15-31(47)16-10-25)42(35,41(46)51)26-5-2-1-3-6-26)17-18-33-36(34)40(50)45(38(33)48)29-13-11-28(12-14-29)44-19-21-52-22-20-44/h1-17,23,33-37,47H,18-22,24H2/t33-,34+,35-,36-,37-,42+/m0/s1
InChIKeyMUYZFLGQWQILKY-NTGIBGHYSA-N
XLogP6.25
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.22
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3594386
6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5102511
8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4998294
2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4998284
8-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4692961
8-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4092090
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651211
4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 4688034
8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4150131
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652800
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652347
2-(4-anilinophenyl)-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3372128

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6652510) is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(O)cc2)C(=O)N1c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is MUYZFLGQWQILKY-NTGIBGHYSA-N. The full InChI is InChI=1S/C42H36ClN3O6/c43-27-7-4-8-30(23-27)46-39(49)35-24-34-32(37(25-9-15-31(47)16-10-25)42(35,41(46)51)26-5-2-1-3-6-26)17-18-33-36(34)40(50)45(38(33)48)29-13-11-28(12-14-29)44-19-21-52-22-20-44/h1-17,23,33-37,47H,18-22,24H2/t33-,34+,35-,36-,37-,42+/m0/s1.
What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 714.22 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6652510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).