(8S)-2-(4-ethoxy-3-methoxyphenyl)-6-(3-methoxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 205208
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OCC)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O5/c1-4-35-22-11-10-17(14-23(22)34-3)26-25-19(18-8-5-6-9-20(18)28-25)15-21-27(32)29(12-7-13-33-2)16-24(31)30(21)26/h5-6,8-11,14,21,26,28H,4,7,12-13,15-16H2,1-3H3/t21-,26?/m0/s1
• InChIKey: SNXSQPOQZIZRPL-GVNKFJBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-(3-methoxypropyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-(3-methoxypropyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164261118
• PubChem CID: 16401317

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0705564
• LogD (pH = 7.4): 2.0705564
• Log P: 2.0705564
• Molar Refractivity: 131.8986 cm^3
• Polarizability: 52.05825 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds