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

C22H19Cl2N3O6 — CID 4149232

IUPAC6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
SMILESCN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(C(N)=O)C(=O)C43)C(c3ccccc3O)C2(Cl)C1=O
InChIInChI=1S/C22H19Cl2N3O6/c1-26-18(31)21(23)8-12-9(6-7-11-14(12)17(30)27(16(11)29)20(25)33)15(22(21,24)19(26)32)10-4-2-3-5-13(10)28/h2-6,11-12,14-15,28H,7-8H2,1H3,(H2,25,33)
InChIKeyORQKVSAPHLEYDO-UHFFFAOYSA-N
MW492.32 g/mol
LogP1.46
Rot. Bonds1

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

6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 4149232) has the molecular formula C22H19Cl2N3O6 and a molecular weight of 492.32 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

Compound Name6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
PubChem CID4149232
Molecular FormulaC22H19Cl2N3O6
Molecular Weight492.32 g/mol
Exact Mass491.07
IUPAC Name6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
SMILESCN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(C(N)=O)C(=O)C43)C(c3ccccc3O)C2(Cl)C1=O
InChIInChI=1S/C22H19Cl2N3O6/c1-26-18(31)21(23)8-12-9(6-7-11-14(12)17(30)27(16(11)29)20(25)33)15(22(21,24)19(26)32)10-4-2-3-5-13(10)28/h2-6,11-12,14-15,28H,7-8H2,1H3,(H2,25,33)
InChIKeyORQKVSAPHLEYDO-UHFFFAOYSA-N
XLogP1.46
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide with MolForge

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Related Compounds

6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 5067775
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 6643765
6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 4681963
2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3337983
2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4603139
6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 4190173
6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4580949
6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 4581469
methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
CID 6644201
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
6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3514887
6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3618417

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?
The IUPAC name of 6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (CID 4149232) is 6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.
What is the SMILES notation for 6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?
The canonical SMILES for 6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(C(N)=O)C(=O)C43)C(c3ccccc3O)C2(Cl)C1=O.
What is the InChIKey of 6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?
The InChIKey is ORQKVSAPHLEYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O6/c1-26-18(31)21(23)8-12-9(6-7-11-14(12)17(30)27(16(11)29)20(25)33)15(22(21,24)19(26)32)10-4-2-3-5-13(10)28/h2-6,11-12,14-15,28H,7-8H2,1H3,(H2,25,33).
What are the key properties of 6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?
6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 492.32 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 4149232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).