2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C20H23BrN6O4 — CID 168946374

IUPAC2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2cccc(NCCn3cc(CCBr)nn3)c2C1=O
InChIInChI=1S/C20H23BrN6O4/c1-22-18(29)16(6-3-11-28)27-19(30)14-4-2-5-15(17(14)20(27)31)23-9-10-26-12-13(7-8-21)24-25-26/h2,4-5,11-12,16,23H,3,6-10H2,1H3,(H,22,29)
InChIKeyAXUCTNOAUFTBHN-UHFFFAOYSA-N
MW491.35 g/mol
LogP1.02
Rot. Bonds11

About 2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 168946374) has the molecular formula C20H23BrN6O4 and a molecular weight of 491.35 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID168946374
Molecular FormulaC20H23BrN6O4
Molecular Weight491.35 g/mol
Exact Mass490.10
IUPAC Name2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2cccc(NCCn3cc(CCBr)nn3)c2C1=O
InChIInChI=1S/C20H23BrN6O4/c1-22-18(29)16(6-3-11-28)27-19(30)14-4-2-5-15(17(14)20(27)31)23-9-10-26-12-13(7-8-21)24-25-26/h2,4-5,11-12,16,23H,3,6-10H2,1H3,(H,22,29)
InChIKeyAXUCTNOAUFTBHN-UHFFFAOYSA-N
XLogP1.02
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide 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-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 168946374) is 2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1C(=O)c2cccc(NCCn3cc(CCBr)nn3)c2C1=O.
What is the InChIKey of 2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is AXUCTNOAUFTBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O4/c1-22-18(29)16(6-3-11-28)27-19(30)14-4-2-5-15(17(14)20(27)31)23-9-10-26-12-13(7-8-21)24-25-26/h2,4-5,11-12,16,23H,3,6-10H2,1H3,(H,22,29).
What are the key properties of 2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 491.35 g/mol, XLogP of 1.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-bromoethyl)triazol-1-yl]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 168946374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).