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

• ChemBase ID: 201307
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOCC)c1c([nH]3)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: CCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O5/c1-4-35-14-8-13-29-16-23(31)30-21(27(29)32)15-19-17-9-5-6-11-20(17)28-24(19)25(30)18-10-7-12-22(33-2)26(18)34-3/h5-7,9-12,21,25,28H,4,8,13-16H2,1-3H3/t21-,25?/m0/s1
• InChIKey: ADCBRXFWDLKEHX-BWDMCYIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,3-dimethoxyphenyl)-6-(3-ethoxypropyl)-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-(2,3-dimethoxyphenyl)-6-(3-ethoxypropyl)-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: 164257217
• PubChem CID: 16399826

CALCULATED PROPERTIES

• Acid pKa: 15.167749
• 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: 52.058685 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