2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione

C28H26N8O5 — CID 71740716

IUPAC2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1cc(COCc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1
InChIInChI=1S/C28H26N8O5/c37-25-21-7-1-2-8-22(21)26(38)35(25)13-5-11-33-15-19(29-31-33)17-41-18-20-16-34(32-30-20)12-6-14-36-27(39)23-9-3-4-10-24(23)28(36)40/h1-4,7-10,15-16H,5-6,11-14,17-18H2
InChIKeyHIOMQJARFWQBQP-UHFFFAOYSA-N
MW554.57 g/mol
LogP1.96
Rot. Bonds12

About 2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione

2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione (PubChem CID 71740716) has the molecular formula C28H26N8O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is 2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione
PubChem CID71740716
Molecular FormulaC28H26N8O5
Molecular Weight554.57 g/mol
Exact Mass554.20
IUPAC Name2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1cc(COCc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1
InChIInChI=1S/C28H26N8O5/c37-25-21-7-1-2-8-22(21)26(38)35(25)13-5-11-33-15-19(29-31-33)17-41-18-20-16-34(32-30-20)12-6-14-36-27(39)23-9-3-4-10-24(23)28(36)40/h1-4,7-10,15-16H,5-6,11-14,17-18H2
InChIKeyHIOMQJARFWQBQP-UHFFFAOYSA-N
XLogP1.96
TPSA145.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione (CID 71740716) is 2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCn1cc(COCc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1.
What is the InChIKey of 2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is HIOMQJARFWQBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O5/c37-25-21-7-1-2-8-22(21)26(38)35(25)13-5-11-33-15-19(29-31-33)17-41-18-20-16-34(32-30-20)12-6-14-36-27(39)23-9-3-4-10-24(23)28(36)40/h1-4,7-10,15-16H,5-6,11-14,17-18H2.
What are the key properties of 2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione?
2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 554.57 g/mol, XLogP of 1.96, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 71740716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).