6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide

C25H22N2O6 — CID 5054474

IUPAC6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
SMILESCC1=CC(=O)C2=C(C1=O)C(c1cccc(C)c1O)C1=CCC3C(=O)N(C(N)=O)C(=O)C3C1C2
InChIInChI=1S/C25H22N2O6/c1-10-4-3-5-13(21(10)29)18-12-6-7-14-19(24(32)27(23(14)31)25(26)33)15(12)9-16-17(28)8-11(2)22(30)20(16)18/h3-6,8,14-15,18-19,29H,7,9H2,1-2H3,(H2,26,33)
InChIKeyIYBSVBSXDGGIPW-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.21
Rot. Bonds1

About 6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide

6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (PubChem CID 5054474) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide.

Molecular Properties

Compound Name6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
PubChem CID5054474
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
SMILESCC1=CC(=O)C2=C(C1=O)C(c1cccc(C)c1O)C1=CCC3C(=O)N(C(N)=O)C(=O)C3C1C2
InChIInChI=1S/C25H22N2O6/c1-10-4-3-5-13(21(10)29)18-12-6-7-14-19(24(32)27(23(14)31)25(26)33)15(12)9-16-17(28)8-11(2)22(30)20(16)18/h3-6,8,14-15,18-19,29H,7,9H2,1-2H3,(H2,26,33)
InChIKeyIYBSVBSXDGGIPW-UHFFFAOYSA-N
XLogP2.21
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 4276617
2-hydroxy-6-(2-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4290253
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6665007
(3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663701
6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 5103377
3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6665242
3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
CID 6663716
(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6663905
2-hydroxy-4-[6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 4607236
methyl (3aS,6R,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 6664987
9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 4318865
(3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665297

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?
The IUPAC name of 6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (CID 5054474) is 6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide.
What is the SMILES notation for 6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?
The canonical SMILES for 6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide is CC1=CC(=O)C2=C(C1=O)C(c1cccc(C)c1O)C1=CCC3C(=O)N(C(N)=O)C(=O)C3C1C2.
What is the InChIKey of 6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?
The InChIKey is IYBSVBSXDGGIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-10-4-3-5-13(21(10)29)18-12-6-7-14-19(24(32)27(23(14)31)25(26)33)15(12)9-16-17(28)8-11(2)22(30)20(16)18/h3-6,8,14-15,18-19,29H,7,9H2,1-2H3,(H2,26,33).
What are the key properties of 6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?
6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide has a molecular weight of 446.46 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide is sourced from PubChem (CID 5054474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).