(2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209050
• Molecular Formular: C29H33N3O5
• Molecular Mass: 503.58942
• Monoisotopic Mass: 503.24202117
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC1OCCC1)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CC1CCCO1
• InChI: InChI=1S/C29H33N3O5/c1-4-36-26-19(11-7-13-23(26)35-3)21-16-32-24(33)17-31(15-18-9-8-14-37-18)28(34)29(32,2)27-25(21)20-10-5-6-12-22(20)30-27/h5-7,10-13,18,21,30H,4,8-9,14-17H2,1-3H3/t18?,21?,29-/m0/s1
• InChIKey: MURJECYAIWICQH-KGTPQATISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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: 164264960
• PubChem CID: 16402574

CALCULATED PROPERTIES

• Acid pKa: 14.901114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6234639
• LogD (pH = 7.4): 2.6234639
• Log P: 2.6234639
• Molar Refractivity: 139.2415 cm^3
• Polarizability: 55.013653 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds