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

• ChemBase ID: 203662
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCO)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OCC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O4/c1-2-32-21-11-6-4-9-17(21)24-23-18(16-8-3-5-10-19(16)26-23)14-20-25(31)27(12-7-13-29)15-22(30)28(20)24/h3-6,8-11,20,24,26,29H,2,7,12-15H2,1H3/t20-,24?/m0/s1
• InChIKey: XBYFOTWCMIAKLK-QHELBMECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-6-(3-hydroxypropyl)-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-hydroxypropyl)-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: 164259572
• PubChem CID: 16400856

CALCULATED PROPERTIES

• Acid pKa: 15.098895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5851012
• LogD (pH = 7.4): 1.5851012
• Log P: 1.5851012
• Molar Refractivity: 120.6842 cm^3
• Polarizability: 47.6242 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds