(2S)-9-(2-ethoxy-3-methoxyphenyl)-4-[3-(1H-imidazol-1-yl)propyl]-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: 208303
• Molecular Formular: C30H33N5O4
• Molecular Mass: 527.61412
• Monoisotopic Mass: 527.25325456
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCn1cncc1)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)CCCn1cncc1
• InChI: InChI=1S/C30H33N5O4/c1-4-39-27-20(10-7-12-24(27)38-3)22-17-35-25(36)18-34(15-8-14-33-16-13-31-19-33)29(37)30(35,2)28-26(22)21-9-5-6-11-23(21)32-28/h5-7,9-13,16,19,22,32H,4,8,14-15,17-18H2,1-3H3/t22?,30-/m0/s1
• InChIKey: NPFCNMQOMXJFNL-YBJSGSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-4-[3-(1H-imidazol-1-yl)propyl]-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-(2-ethoxy-3-methoxyphenyl)-4-[3-(imidazol-1-yl)propyl]-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: 164264213
• PubChem CID: 16402183

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6389254
• LogD (pH = 7.4): 2.1030962
• Log P: 2.1717615
• Molar Refractivity: 147.7927 cm^3
• Polarizability: 57.77507 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds