prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate

C26H20N4O4 — CID 11539714

IUPACprop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESC#CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C26H20N4O4/c1-2-14-34-25(32)29-24-27-21-13-12-18(15-22(21)28-24)26(33)20-11-7-6-10-19(20)23(31)30(26)16-17-8-4-3-5-9-17/h1,3-13,15,33H,14,16H2,(H2,27,28,29,32)
InChIKeyYOESWAGAIFDFHR-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.59
Rot. Bonds5

About prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate

prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 11539714) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID11539714
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Nameprop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESC#CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C26H20N4O4/c1-2-14-34-25(32)29-24-27-21-13-12-18(15-22(21)28-24)26(33)20-11-7-6-10-19(20)23(31)30(26)16-17-8-4-3-5-9-17/h1,3-13,15,33H,14,16H2,(H2,27,28,29,32)
InChIKeyYOESWAGAIFDFHR-UHFFFAOYSA-N
XLogP3.59
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate 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 prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 11539714) is prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is C#CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is YOESWAGAIFDFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-2-14-34-25(32)29-24-27-21-13-12-18(15-22(21)28-24)26(33)20-11-7-6-10-19(20)23(31)30(26)16-17-8-4-3-5-9-17/h1,3-13,15,33H,14,16H2,(H2,27,28,29,32).
What are the key properties of prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 452.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11539714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).