(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

C24H20N4O6 — CID 135414480

IUPAC(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
SMILESCC(=O)N1N=C(c2ccccc2O)C2=C[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]21
InChIInChI=1S/C24H20N4O6/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/h3-11,16,19-20,22,30H,1-2H3/t16-,19+,20+,22-/m1/s1
InChIKeyMHCPCKFABQKTQQ-MOFCZTIZSA-N
MW460.45 g/mol
LogP2.19
Rot. Bonds3

About (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

(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 (PubChem CID 135414480) has the molecular formula C24H20N4O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135414480
Molecular FormulaC24H20N4O6
Molecular Weight460.45 g/mol
Exact Mass460.14
IUPAC Name(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
SMILESCC(=O)N1N=C(c2ccccc2O)C2=C[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]21
InChIInChI=1S/C24H20N4O6/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/h3-11,16,19-20,22,30H,1-2H3/t16-,19+,20+,22-/m1/s1
InChIKeyMHCPCKFABQKTQQ-MOFCZTIZSA-N
XLogP2.19
TPSA133.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.19
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)-7-methyl-5-(4-nitrophenyl)-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione with MolForge

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Related Compounds

1-[3-(2-Hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-(4-nitrophenyl)propan-1-one
CID 54582779
(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 137298643
(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
(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
2-(2-Hydroxyphenyl)-7-nitro-1,9b-dihydropyrazolo[1,5-b]isoindol-5-one
CID 136237329

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1N=C(c2ccccc2O)C2=C[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]21.
What is the InChIKey of (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?
The InChIKey is MHCPCKFABQKTQQ-MOFCZTIZSA-N. The full InChI is InChI=1S/C24H20N4O6/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/h3-11,16,19-20,22,30H,1-2H3/t16-,19+,20+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.45 g/mol, XLogP of 2.19, 3 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)-7-methyl-5-(4-nitrophenyl)-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione is sourced from PubChem (CID 135414480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).