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

C26H23N3O5 — CID 135928445

IUPAC(5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCCOc1ccc(C2=Cc3c(-c4ccccc4O)nn(C(C)=O)c3[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1
InChIInChI=1S/C26H23N3O5/c1-4-34-16-11-9-15(10-12-16)18-13-19-23(17-7-5-6-8-20(17)31)27-29(14(2)30)24(19)22-21(18)25(32)28(3)26(22)33/h5-13,21-22,31H,4H2,1-3H3/t21-,22-/m0/s1
InChIKeyLSVDRMAKGNWDOQ-VXKWHMMOSA-N
MW457.49 g/mol
LogP3.57
Rot. Bonds4

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

(5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione (PubChem CID 135928445) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is (5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione.

Molecular Properties

Compound Name(5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
PubChem CID135928445
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name(5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCCOc1ccc(C2=Cc3c(-c4ccccc4O)nn(C(C)=O)c3[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1
InChIInChI=1S/C26H23N3O5/c1-4-34-16-11-9-15(10-12-16)18-13-19-23(17-7-5-6-8-20(17)31)27-29(14(2)30)24(19)22-21(18)25(32)28(3)26(22)33/h5-13,21-22,31H,4H2,1-3H3/t21-,22-/m0/s1
InChIKeyLSVDRMAKGNWDOQ-VXKWHMMOSA-N
XLogP3.57
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The IUPAC name of (5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione (CID 135928445) is (5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione.
What is the SMILES notation for (5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The canonical SMILES for (5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione is CCOc1ccc(C2=Cc3c(-c4ccccc4O)nn(C(C)=O)c3[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1.
What is the InChIKey of (5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The InChIKey is LSVDRMAKGNWDOQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-4-34-16-11-9-15(10-12-16)18-13-19-23(17-7-5-6-8-20(17)31)27-29(14(2)30)24(19)22-21(18)25(32)28(3)26(22)33/h5-13,21-22,31H,4H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of (5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
(5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione has a molecular weight of 457.49 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-1-acetyl-5-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione is sourced from PubChem (CID 135928445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).