(2S)-9-(2-ethoxy-3-methoxyphenyl)-4-(3-methoxypropyl)-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: 209642
• Molecular Formular: C28H33N3O5
• Molecular Mass: 491.57872
• Monoisotopic Mass: 491.24202117
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOC)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: COCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1cccc(c1OCC)OC)cccc3
• InChI: InChI=1S/C28H33N3O5/c1-5-36-25-18(11-8-13-22(25)35-4)20-16-31-23(32)17-30(14-9-15-34-3)27(33)28(31,2)26-24(20)19-10-6-7-12-21(19)29-26/h6-8,10-13,20,29H,5,9,14-17H2,1-4H3/t20?,28-/m0/s1
• InChIKey: CEFJHWYCWVDKTC-GPIXMLASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-4-(3-methoxypropyl)-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-methoxypropyl)-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: 164265552
• PubChem CID: 16402881

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.217859
• LogD (pH = 7.4): 2.217859
• Log P: 2.217859
• Molar Refractivity: 136.8957 cm^3
• Polarizability: 53.900265 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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