5,5-dimethyl-8-(2-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1H,2H,3H,4H,5H-chromeno[4,3-c]pyridin-10-ol

• ChemBase ID: 125559
• Molecular Formular: C26H37NO2
• Molecular Mass: 395.57748
• Monoisotopic Mass: 395.28242943
• SMILES: c1c(C(C)(C)CCCCCC)cc(O)c2c1OC(C)(C)C1=C2CN(CC1)CC#C
• Canonical SMILES: CCCCCCC(c1cc(O)c2c(c1)OC(C1=C2CN(CC#C)CC1)(C)C)(C)C
• InChI: InChI=1S/C26H37NO2/c1-7-9-10-11-13-25(3,4)19-16-22(28)24-20-18-27(14-8-2)15-12-21(20)26(5,6)29-23(24)17-19/h2,16-17,28H,7,9-15,18H2,1,3-6H3
• InChIKey: OHJTZQQBYDAYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-8-(2-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1H,2H,3H,4H,5H-chromeno[4,3-c]pyridin-10-ol
• IUPAC Traditional name: 5,5-dimethyl-8-(2-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1H,3H,4H-chromeno[4,3-c]pyridin-10-ol
• Synonyms: A-40174

Database IDs

• CAS Number: 26685-57-4
• PubChem SID: 162219909
• PubChem CID: 71308142; 99040
• CHEMBL: 66108
• Chemspider ID: 89464
• Wikipedia Title: A-40174

CALCULATED PROPERTIES

• Acid pKa: 6.4453506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.56423
• LogD (pH = 7.4): 5.5052214
• Log P: 6.063485
• Molar Refractivity: 122.0173 cm^3
• Polarizability: 47.197765 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false