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

• ChemBase ID: 208050
• Molecular Formular: C30H37N3O5
• Molecular Mass: 519.63188
• Monoisotopic Mass: 519.2733213
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOC(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)CCCOC(C)C
• InChI: InChI=1S/C30H37N3O5/c1-6-37-27-20(12-9-14-24(27)36-5)22-17-33-25(34)18-32(15-10-16-38-19(2)3)29(35)30(33,4)28-26(22)21-11-7-8-13-23(21)31-28/h7-9,11-14,19,22,31H,6,10,15-18H2,1-5H3/t22?,30-/m0/s1
• InChIKey: JWRAVWZOPBQXDR-YBJSGSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-[3-(propan-2-yloxy)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-(2-ethoxy-3-methoxyphenyl)-4-(3-isopropoxypropyl)-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: 164263960
• PubChem CID: 16402056

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.991242
• LogD (pH = 7.4): 2.991242
• Log P: 2.991242
• Molar Refractivity: 146.0631 cm^3
• Polarizability: 57.583412 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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