(2S)-9-(3-ethoxy-4-propoxyphenyl)-4-(3-hydroxypropyl)-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: 209079
• Molecular Formular: C29H35N3O5
• Molecular Mass: 505.6053
• Monoisotopic Mass: 505.25767124
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCO)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCO
• InChI: InChI=1S/C29H35N3O5/c1-4-15-37-23-12-11-19(16-24(23)36-5-2)21-17-32-25(34)18-31(13-8-14-33)28(35)29(32,3)27-26(21)20-9-6-7-10-22(20)30-27/h6-7,9-12,16,21,30,33H,4-5,8,13-15,17-18H2,1-3H3/t21?,29-/m0/s1
• InChIKey: YMMBKLZKVWWXQO-TXMUIZFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-4-(3-hydroxypropyl)-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-ethoxy-4-propoxyphenyl)-4-(3-hydroxypropyl)-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

Database IDs

• PubChem SID: 164264989
• PubChem CID: 16402592

CALCULATED PROPERTIES

• Acid pKa: 14.863535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.454063
• LogD (pH = 7.4): 2.454063
• Log P: 2.454063
• Molar Refractivity: 141.4171 cm^3
• Polarizability: 55.66864 Å^3
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds