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

C43H37BrClN3O7 — CID 3594386

IUPAC6-(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
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)cc(Br)c1O
InChIInChI=1S/C43H37BrClN3O7/c1-54-35-21-24(20-34(44)38(35)49)37-30-14-15-31-36(41(52)47(39(31)50)28-12-10-27(11-13-28)46-16-18-55-19-17-46)32(30)23-33-40(51)48(29-9-5-8-26(45)22-29)42(53)43(33,37)25-6-3-2-4-7-25/h2-14,20-22,31-33,36-37,49H,15-19,23H2,1H3
InChIKeyOJKNUCAZRMZTFH-UHFFFAOYSA-N
MW823.14 g/mol
LogP7.02
Rot. Bonds6

About 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

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 (PubChem CID 3594386) has the molecular formula C43H37BrClN3O7 and a molecular weight of 823.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID3594386
Molecular FormulaC43H37BrClN3O7
Molecular Weight823.14 g/mol
Exact Mass821.15
IUPAC Name6-(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
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)cc(Br)c1O
InChIInChI=1S/C43H37BrClN3O7/c1-54-35-21-24(20-34(44)38(35)49)37-30-14-15-31-36(41(52)47(39(31)50)28-12-10-27(11-13-28)46-16-18-55-19-17-46)32(30)23-33-40(51)48(29-9-5-8-26(45)22-29)42(53)43(33,37)25-6-3-2-4-7-25/h2-14,20-22,31-33,36-37,49H,15-19,23H2,1H3
InChIKeyOJKNUCAZRMZTFH-UHFFFAOYSA-N
XLogP7.02
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.14
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4168253
2-(4-acetylphenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3316237
(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
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6653265
3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4227343
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655246
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
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
4-[8-(3-chlorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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 3455040
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651577
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653100
8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3318944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)cc(Br)c1O.
What is the InChIKey of 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?
The InChIKey is OJKNUCAZRMZTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37BrClN3O7/c1-54-35-21-24(20-34(44)38(35)49)37-30-14-15-31-36(41(52)47(39(31)50)28-12-10-27(11-13-28)46-16-18-55-19-17-46)32(30)23-33-40(51)48(29-9-5-8-26(45)22-29)42(53)43(33,37)25-6-3-2-4-7-25/h2-14,20-22,31-33,36-37,49H,15-19,23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 823.14 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3594386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).