(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione

C24H18N4O6 — CID 135928453

IUPAC(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)n1nc(-c2ccccc2O)c2c1[C@H]1C(=O)N(C)C(=O)[C@H]1C(c1ccc([N+](=O)[O-])cc1)=C2
InChIInChI=1S/C24H18N4O6/c1-12(29)27-22-17(21(25-27)15-5-3-4-6-18(15)30)11-16(13-7-9-14(10-8-13)28(33)34)19-20(22)24(32)26(2)23(19)31/h3-11,19-20,30H,1-2H3/t19-,20-/m0/s1
InChIKeyYISDPVJRPMLZGV-PMACEKPBSA-N
MW458.43 g/mol
LogP3.08
Rot. Bonds3

About (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione

(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione (PubChem CID 135928453) has the molecular formula C24H18N4O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione.

Molecular Properties

Compound Name(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
PubChem CID135928453
Molecular FormulaC24H18N4O6
Molecular Weight458.43 g/mol
Exact Mass458.12
IUPAC Name(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)n1nc(-c2ccccc2O)c2c1[C@H]1C(=O)N(C)C(=O)[C@H]1C(c1ccc([N+](=O)[O-])cc1)=C2
InChIInChI=1S/C24H18N4O6/c1-12(29)27-22-17(21(25-27)15-5-3-4-6-18(15)30)11-16(13-7-9-14(10-8-13)28(33)34)19-20(22)24(32)26(2)23(19)31/h3-11,19-20,30H,1-2H3/t19-,20-/m0/s1
InChIKeyYISDPVJRPMLZGV-PMACEKPBSA-N
XLogP3.08
TPSA135.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione 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

2-[1-Benzoyl-3-(4-nitrophenyl)-1h-pyrazol-5-yl]-4,6-diisopropylphenol
CID 138753565
2-[1-(4-Hydroxybenzoyl)-3-(4-nitrophenyl)-1h-pyrazol-5-yl]-4,6-diisopropylphenol
CID 138753572
(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
CID 135928446
(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
1-Acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)pyrrolo[3,4-g]indazole-6,8-dione
CID 135928443
(5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
CID 135928444
(5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
CID 135928445
1-Acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione
CID 135928447
(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
CID 135928452
(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

Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The IUPAC name of (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione (CID 135928453) is (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione.
What is the SMILES notation for (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The canonical SMILES for (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione is CC(=O)n1nc(-c2ccccc2O)c2c1[C@H]1C(=O)N(C)C(=O)[C@H]1C(c1ccc([N+](=O)[O-])cc1)=C2.
What is the InChIKey of (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The InChIKey is YISDPVJRPMLZGV-PMACEKPBSA-N. The full InChI is InChI=1S/C24H18N4O6/c1-12(29)27-22-17(21(25-27)15-5-3-4-6-18(15)30)11-16(13-7-9-14(10-8-13)28(33)34)19-20(22)24(32)26(2)23(19)31/h3-11,19-20,30H,1-2H3/t19-,20-/m0/s1.
What are the key properties of (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione has a molecular weight of 458.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-(4-nitrophenyl)-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione is sourced from PubChem (CID 135928453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).