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

• ChemBase ID: 209710
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC(C)C)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)CCC(C)C
• InChI: InChI=1S/C29H35N3O4/c1-6-36-26-19(11-9-13-23(26)35-5)21-16-32-24(33)17-31(15-14-18(2)3)28(34)29(32,4)27-25(21)20-10-7-8-12-22(20)30-27/h7-13,18,21,30H,6,14-17H2,1-5H3/t21?,29-/m0/s1
• InChIKey: RXFCATMVFZECIQ-TXMUIZFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(3-methylbutyl)-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-(3-methylbutyl)-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: 164265620
• PubChem CID: 16402913

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8157928
• LogD (pH = 7.4): 3.8157928
• Log P: 3.8157928
• Molar Refractivity: 139.409 cm^3
• Polarizability: 55.052986 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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