5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C24H22N4O5 — CID 5104165

IUPAC5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cccc(N2C(=O)C3C=CC(n4[nH]c(=O)n(Cc5ccccc5)c4=O)CC3C2=O)c1
InChIInChI=1S/C24H22N4O5/c1-33-18-9-5-8-16(12-18)27-21(29)19-11-10-17(13-20(19)22(27)30)28-24(32)26(23(31)25-28)14-15-6-3-2-4-7-15/h2-12,17,19-20H,13-14H2,1H3,(H,25,31)
InChIKeyXQNXNMMTUFNFLS-UHFFFAOYSA-N
MW446.46 g/mol
LogP1.70
Rot. Bonds5

About 5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 5104165) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is 5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID5104165
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cccc(N2C(=O)C3C=CC(n4[nH]c(=O)n(Cc5ccccc5)c4=O)CC3C2=O)c1
InChIInChI=1S/C24H22N4O5/c1-33-18-9-5-8-16(12-18)27-21(29)19-11-10-17(13-20(19)22(27)30)28-24(32)26(23(31)25-28)14-15-6-3-2-4-7-15/h2-12,17,19-20H,13-14H2,1H3,(H,25,31)
InChIKeyXQNXNMMTUFNFLS-UHFFFAOYSA-N
XLogP1.70
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 5104165) is 5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is COc1cccc(N2C(=O)C3C=CC(n4[nH]c(=O)n(Cc5ccccc5)c4=O)CC3C2=O)c1.
What is the InChIKey of 5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XQNXNMMTUFNFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-33-18-9-5-8-16(12-18)27-21(29)19-11-10-17(13-20(19)22(27)30)28-24(32)26(23(31)25-28)14-15-6-3-2-4-7-15/h2-12,17,19-20H,13-14H2,1H3,(H,25,31).
What are the key properties of 5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 446.46 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-methoxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 5104165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).