(2S)-4-(butan-2-yl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 208310
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C(CC)C)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C(CC)C
• InChI: InChI=1S/C29H35N3O4/c1-6-14-36-23-13-12-19(15-24(23)35-5)21-16-32-25(33)17-31(18(3)7-2)28(34)29(32,4)27-26(21)20-10-8-9-11-22(20)30-27/h8-13,15,18,21,30H,6-7,14,16-17H2,1-5H3/t18?,21?,29-/m0/s1
• InChIKey: DOXTXFGXIHPHAT-KGTPQATISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(butan-2-yl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-(sec-butyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164264220
• PubChem CID: 16402185

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0233026
• LogD (pH = 7.4): 4.0233026
• Log P: 4.0233026
• Molar Refractivity: 139.2022 cm^3
• Polarizability: 55.052784 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds