(8S)-2-(2-ethoxyphenyl)-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: 203822
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OCC)[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N3O4/c1-3-33-22-12-7-5-10-18(22)25-24-19(17-9-4-6-11-20(17)27-24)15-21-26(31)28(13-8-14-32-2)16-23(30)29(21)25/h4-7,9-12,21,25,27H,3,8,13-16H2,1-2H3/t21-,25?/m0/s1
• InChIKey: NEGUXDOKWLTZRU-BWDMCYIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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: 164259732
• PubChem CID: 16400952

CALCULATED PROPERTIES

• Acid pKa: 15.167787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2282279
• LogD (pH = 7.4): 2.2282279
• Log P: 2.2282279
• Molar Refractivity: 125.4354 cm^3
• Polarizability: 49.5392 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds