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

C25H22N2O6 — CID 5103377

IUPAC6-(4-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(c1ccc(O)c(C)c1)C1=CCC3C(=O)N(C(N)=O)C(=O)C3C1C2
InChIInChI=1S/C25H22N2O6/c1-10-7-12(3-6-17(10)28)19-13-4-5-14-20(24(32)27(23(14)31)25(26)33)15(13)9-16-18(29)8-11(2)22(30)21(16)19/h3-4,6-8,14-15,19-20,28H,5,9H2,1-2H3,(H2,26,33)
InChIKeyHSIRZCSGUGVBRP-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.21
Rot. Bonds1

About 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

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 (PubChem CID 5103377) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
PubChem CID5103377
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name6-(4-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(c1ccc(O)c(C)c1)C1=CCC3C(=O)N(C(N)=O)C(=O)C3C1C2
InChIInChI=1S/C25H22N2O6/c1-10-7-12(3-6-17(10)28)19-13-4-5-14-20(24(32)27(23(14)31)25(26)33)15(13)9-16-18(29)8-11(2)22(30)21(16)19/h3-4,6-8,14-15,19-20,28H,5,9H2,1-2H3,(H2,26,33)
InChIKeyHSIRZCSGUGVBRP-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'}

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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
(3aS,6R,11aS,11bR)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665598
2-hydroxy-4-[6-(4-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 4046870
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
(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
(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
6-(4-hydroxy-3-methylphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3634436
(3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-6-(4-hydroxy-3-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664086
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664080
6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5000778
(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665524
6-(3-ethoxy-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3602348

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=O)C2=C(C1=O)C(c1ccc(O)c(C)c1)C1=CCC3C(=O)N(C(N)=O)C(=O)C3C1C2.
What is the InChIKey of 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?
The InChIKey is HSIRZCSGUGVBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-10-7-12(3-6-17(10)28)19-13-4-5-14-20(24(32)27(23(14)31)25(26)33)15(13)9-16-18(29)8-11(2)22(30)21(16)19/h3-4,6-8,14-15,19-20,28H,5,9H2,1-2H3,(H2,26,33).
What are the key properties of 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?
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 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-(4-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 5103377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).