tert-butyl 2-{2-[7-(2-{1-[(tert-butoxy)carbonyl]-1H-pyrrol-2-yl}ethynyl)-1,8-naphthyridin-2-yl]ethynyl}-1H-pyrrole-1-carboxylate

• ChemBase ID: 162202
• Molecular Formular: C30H28N4O4
• Molecular Mass: 508.56772
• Monoisotopic Mass: 508.2110554
• SMILES: c1c(nc2c(c1)ccc(n2)C#Cc1n(ccc1)C(=O)OC(C)(C)C)C#Cc1cccn1C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1cccc1C#Cc1ccc2c(n1)nc(cc2)C#Cc1cccn1C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C30H28N4O4/c1-29(2,3)37-27(35)33-19-7-9-24(33)17-15-22-13-11-21-12-14-23(32-26(21)31-22)16-18-25-10-8-20-34(25)28(36)38-30(4,5)6/h7-14,19-20H,1-6H3
• InChIKey: WHZGTSVVWSGVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{2-[7-(2-{1-[(tert-butoxy)carbonyl]-1H-pyrrol-2-yl}ethynyl)-1,8-naphthyridin-2-yl]ethynyl}-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-[2-(7-{2-[1-(tert-butoxycarbonyl)pyrrol-2-yl]ethynyl}-1,8-naphthyridin-2-yl)ethynyl]pyrrole-1-carboxylate
• Synonyms: 2,2'-(1,8-Naphthyridine-2,7-diyldi-2,1-ethynediyl)bis-1H-pyrrole-1-carboxylic Acid Bis(1,1-dimethylethyl) Ester; 2,7-Bis-(1-tert-butoxycarbonylpyrrol-2-yl)ethynyl-1,8-naphthridine

Database IDs

• CAS Number: 467435-77-4
• PubChem SID: 162256337
• PubChem CID: 29974212

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.2379622
• LogD (pH = 7.4): 6.2379622
• Log P: 6.2379622
• Molar Refractivity: 132.996 cm^3
• Polarizability: 55.010532 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; DMF; DMSO; Ethyl Acetate; Methanol
• Apperance: Brown Solid