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

• ChemBase ID: 211707
• Molecular Formular: C33H42N4O5
• Molecular Mass: 574.71038
• Monoisotopic Mass: 574.31552046
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCN1CCOCC1)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)CCCN1CCOCC1
• InChI: InChI=1S/C33H42N4O5/c1-4-17-42-27-12-11-23(20-28(27)41-5-2)25-21-37-29(38)22-36(14-8-13-35-15-18-40-19-16-35)32(39)33(37,3)31-30(25)24-9-6-7-10-26(24)34-31/h6-7,9-12,20,25,34H,4-5,8,13-19,21-22H2,1-3H3/t25?,33-/m0/s1
• InChIKey: GMKKXPVXUKEOFA-ZEWJHAJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-[3-(morpholin-4-yl)propyl]-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)-2-methyl-4-[3-(morpholin-4-yl)propyl]-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: 164267617
• PubChem CID: 16404026

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5001619
• LogD (pH = 7.4): 2.8171022
• Log P: 2.944309
• Molar Refractivity: 162.2184 cm^3
• Polarizability: 63.90672 Å^3
• Polar Surface Area: 87.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds