(3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C23H20N4O4 — CID 14738262

IUPAC(3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2C[C@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C=C[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C23H20N4O4/c28-20-18-12-11-17(13-19(18)21(29)26(20)16-9-5-2-6-10-16)27-23(31)25(22(30)24-27)14-15-7-3-1-4-8-15/h1-12,17-19H,13-14H2,(H,24,30)/t17-,18-,19+/m1/s1
InChIKeyQXBBICMSAFCPKV-QRVBRYPASA-N
MW416.44 g/mol
LogP1.69
Rot. Bonds4

About (3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

(3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 14738262) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is (3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID14738262
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name(3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2C[C@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C=C[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C23H20N4O4/c28-20-18-12-11-17(13-19(18)21(29)26(20)16-9-5-2-6-10-16)27-23(31)25(22(30)24-27)14-15-7-3-1-4-8-15/h1-12,17-19H,13-14H2,(H,24,30)/t17-,18-,19+/m1/s1
InChIKeyQXBBICMSAFCPKV-QRVBRYPASA-N
XLogP1.69
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 14738262) is (3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2C[C@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C=C[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QXBBICMSAFCPKV-QRVBRYPASA-N. The full InChI is InChI=1S/C23H20N4O4/c28-20-18-12-11-17(13-19(18)21(29)26(20)16-9-5-2-6-10-16)27-23(31)25(22(30)24-27)14-15-7-3-1-4-8-15/h1-12,17-19H,13-14H2,(H,24,30)/t17-,18-,19+/m1/s1.
What are the key properties of (3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
(3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 416.44 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 14738262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).