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

C30H30N8O4 — CID 71740603

IUPAC2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1cc(CCCCc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1
InChIInChI=1S/C30H30N8O4/c39-27-23-11-3-4-12-24(23)28(40)37(27)17-7-15-35-19-21(31-33-35)9-1-2-10-22-20-36(34-32-22)16-8-18-38-29(41)25-13-5-6-14-26(25)30(38)42/h3-6,11-14,19-20H,1-2,7-10,15-18H2
InChIKeyMLFKCZSWQWPESW-UHFFFAOYSA-N
MW566.62 g/mol
LogP2.81
Rot. Bonds13

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

2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione (PubChem CID 71740603) has the molecular formula C30H30N8O4 and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione
PubChem CID71740603
Molecular FormulaC30H30N8O4
Molecular Weight566.62 g/mol
Exact Mass566.24
IUPAC Name2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1cc(CCCCc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1
InChIInChI=1S/C30H30N8O4/c39-27-23-11-3-4-12-24(23)28(40)37(27)17-7-15-35-19-21(31-33-35)9-1-2-10-22-20-36(34-32-22)16-8-18-38-29(41)25-13-5-6-14-26(25)30(38)42/h3-6,11-14,19-20H,1-2,7-10,15-18H2
InChIKeyMLFKCZSWQWPESW-UHFFFAOYSA-N
XLogP2.81
TPSA136.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione (CID 71740603) is 2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCn1cc(CCCCc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1.
What is the InChIKey of 2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is MLFKCZSWQWPESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O4/c39-27-23-11-3-4-12-24(23)28(40)37(27)17-7-15-35-19-21(31-33-35)9-1-2-10-22-20-36(34-32-22)16-8-18-38-29(41)25-13-5-6-14-26(25)30(38)42/h3-6,11-14,19-20H,1-2,7-10,15-18H2.
What are the key properties of 2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione?
2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 566.62 g/mol, XLogP of 2.81, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]butyl]triazol-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 71740603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).