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

• ChemBase ID: 128252
• Molecular Formular: C37H56N2O3
• Molecular Mass: 576.85214
• Monoisotopic Mass: 576.42909366
• SMILES: CCCCCC(C)C(C)c1cc2c(C3=C(CCN(C3)CC#C)C(O2)(C)C)c(c1)OC(=O)C(C)CCN1CCCCC1C
• Canonical SMILES: CCCCCC(C(c1cc(OC(=O)C(CCN2CCCCC2C)C)c2c(c1)OC(C1=C2CN(CC#C)CC1)(C)C)C)C
• InChI: InChI=1S/C37H56N2O3/c1-9-11-12-15-26(3)29(6)30-23-33(41-36(40)27(4)17-22-39-20-14-13-16-28(39)5)35-31-25-38(19-10-2)21-18-32(31)37(7,8)42-34(35)24-30/h2,23-24,26-29H,9,11-22,25H2,1,3-8H3
• InChIKey: ZWLPJYVIMWAEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83784-21-8
• PubChem SID: 162222561
• PubChem CID: 189877
• Chemspider ID: 164903
• Wikipedia Title: Menabitan

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.176734
• LogD (pH = 7.4): 6.1222105
• Log P: 8.188383
• Molar Refractivity: 175.261 cm^3
• Polarizability: 68.394356 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false