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

C24H20ClN3O4 — CID 136801088

IUPAC(5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)N1N=C(c2ccccc2O)C2=C[C@@H](c3ccc(Cl)cc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]21
InChIInChI=1S/C24H20ClN3O4/c1-12(29)28-22-17(21(26-28)15-5-3-4-6-18(15)30)11-16(13-7-9-14(25)10-8-13)19-20(22)24(32)27(2)23(19)31/h3-11,16,19-20,22,30H,1-2H3/t16-,19-,20-,22+/m0/s1
InChIKeyDGDAMLVLGAIDBC-RAWXMELESA-N
MW449.89 g/mol
LogP2.94
Rot. Bonds2

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

(5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione (PubChem CID 136801088) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is (5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione.

Molecular Properties

Compound Name(5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
PubChem CID136801088
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name(5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)N1N=C(c2ccccc2O)C2=C[C@@H](c3ccc(Cl)cc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]21
InChIInChI=1S/C24H20ClN3O4/c1-12(29)28-22-17(21(26-28)15-5-3-4-6-18(15)30)11-16(13-7-9-14(25)10-8-13)19-20(22)24(32)27(2)23(19)31/h3-11,16,19-20,22,30H,1-2H3/t16-,19-,20-,22+/m0/s1
InChIKeyDGDAMLVLGAIDBC-RAWXMELESA-N
XLogP2.94
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione?
The IUPAC name of (5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione (CID 136801088) is (5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione.
What is the SMILES notation for (5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione?
The canonical SMILES for (5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione is CC(=O)N1N=C(c2ccccc2O)C2=C[C@@H](c3ccc(Cl)cc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]21.
What is the InChIKey of (5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione?
The InChIKey is DGDAMLVLGAIDBC-RAWXMELESA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-12(29)28-22-17(21(26-28)15-5-3-4-6-18(15)30)11-16(13-7-9-14(25)10-8-13)19-20(22)24(32)27(2)23(19)31/h3-11,16,19-20,22,30H,1-2H3/t16-,19-,20-,22+/m0/s1.
What are the key properties of (5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione?
(5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione has a molecular weight of 449.89 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione is sourced from PubChem (CID 136801088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).