(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione

C29H22N4O6 — CID 135928454

IUPAC(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)N1N=C(c2ccccc2O)C2=C[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]21
InChIInChI=1S/C29H22N4O6/c1-16(34)32-27-22(26(30-32)20-9-5-6-10-23(20)35)15-21(17-11-13-19(14-12-17)33(38)39)24-25(27)29(37)31(28(24)36)18-7-3-2-4-8-18/h2-15,21,24-25,27,35H,1H3/t21-,24+,25+,27-/m1/s1
InChIKeyITVHIKSJIQCGSA-MLQASWRXSA-N
MW522.52 g/mol
LogP3.76
Rot. Bonds4

About (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione

(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione (PubChem CID 135928454) has the molecular formula C29H22N4O6 and a molecular weight of 522.52 g/mol. Its IUPAC name is (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione.

Molecular Properties

Compound Name(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
PubChem CID135928454
Molecular FormulaC29H22N4O6
Molecular Weight522.52 g/mol
Exact Mass522.15
IUPAC Name(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)N1N=C(c2ccccc2O)C2=C[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]21
InChIInChI=1S/C29H22N4O6/c1-16(34)32-27-22(26(30-32)20-9-5-6-10-23(20)35)15-21(17-11-13-19(14-12-17)33(38)39)24-25(27)29(37)31(28(24)36)18-7-3-2-4-8-18/h2-15,21,24-25,27,35H,1H3/t21-,24+,25+,27-/m1/s1
InChIKeyITVHIKSJIQCGSA-MLQASWRXSA-N
XLogP3.76
TPSA133.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione with MolForge

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Related Compounds

1-(4-Fluorophenyl)-5-[2-(4-fluorophenyl)ethyl]-3-(2-hydroxy-3-nitro-phenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 137222044
(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 135414480
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108581886
(2S,6R,8S,12R)-13-acetyl-15-(2-hydroxyphenyl)-4,10-dimethyl-7-(4-nitrophenyl)-4,10,13,14-tetrazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-14,16-diene-3,5,9,11-tetrone
CID 135928449
(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
CID 135928453

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione?
The IUPAC name of (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione (CID 135928454) is (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione.
What is the SMILES notation for (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione?
The canonical SMILES for (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione is CC(=O)N1N=C(c2ccccc2O)C2=C[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]21.
What is the InChIKey of (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione?
The InChIKey is ITVHIKSJIQCGSA-MLQASWRXSA-N. The full InChI is InChI=1S/C29H22N4O6/c1-16(34)32-27-22(26(30-32)20-9-5-6-10-23(20)35)15-21(17-11-13-19(14-12-17)33(38)39)24-25(27)29(37)31(28(24)36)18-7-3-2-4-8-18/h2-15,21,24-25,27,35H,1H3/t21-,24+,25+,27-/m1/s1.
What are the key properties of (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione?
(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione has a molecular weight of 522.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione is sourced from PubChem (CID 135928454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).