6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C31H29Cl2N3O6 — CID 5052684

IUPAC6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C43)C(c3cccc(O)c3)C2(Cl)C1=O
InChIInChI=1S/C31H29Cl2N3O6/c1-34-28(40)30(32)16-23-21(25(31(30,33)29(34)41)17-3-2-4-20(37)15-17)9-10-22-24(23)27(39)36(26(22)38)19-7-5-18(6-8-19)35-11-13-42-14-12-35/h2-9,15,22-25,37H,10-14,16H2,1H3
InChIKeyJEJIWXCVRFBTKI-UHFFFAOYSA-N
MW610.49 g/mol
LogP3.42
Rot. Bonds3

About 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5052684) has the molecular formula C31H29Cl2N3O6 and a molecular weight of 610.49 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID5052684
Molecular FormulaC31H29Cl2N3O6
Molecular Weight610.49 g/mol
Exact Mass609.14
IUPAC Name6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C43)C(c3cccc(O)c3)C2(Cl)C1=O
InChIInChI=1S/C31H29Cl2N3O6/c1-34-28(40)30(32)16-23-21(25(31(30,33)29(34)41)17-3-2-4-20(37)15-17)9-10-22-24(23)27(39)36(26(22)38)19-7-5-18(6-8-19)35-11-13-42-14-12-35/h2-9,15,22-25,37H,10-14,16H2,1H3
InChIKeyJEJIWXCVRFBTKI-UHFFFAOYSA-N
XLogP3.42
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.49
LogP ≤ 53.42
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645138
8-(bromomethyl)-6a,9a-dichloro-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3343616
6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3270770
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642706
6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4149233
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645746
2-tert-butyl-6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3531174
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644370
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644382
methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
CID 3633548
8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5163847
2-(4-bromophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4607549

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5052684) is 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C43)C(c3cccc(O)c3)C2(Cl)C1=O.
What is the InChIKey of 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is JEJIWXCVRFBTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O6/c1-34-28(40)30(32)16-23-21(25(31(30,33)29(34)41)17-3-2-4-20(37)15-17)9-10-22-24(23)27(39)36(26(22)38)19-7-5-18(6-8-19)35-11-13-42-14-12-35/h2-9,15,22-25,37H,10-14,16H2,1H3.
What are the key properties of 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 610.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5052684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).