(8S)-2-(3,4-dimethoxyphenyl)-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: 200071
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCO)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O5/c1-32-20-9-8-15(12-21(20)33-2)24-23-17(16-6-3-4-7-18(16)26-23)13-19-25(31)27(10-5-11-29)14-22(30)28(19)24/h3-4,6-9,12,19,24,26,29H,5,10-11,13-14H2,1-2H3/t19-,24?/m0/s1
• InChIKey: YSGQAXUNAKILFL-XGLRFROISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 164255981
• PubChem CID: 16399552

CALCULATED PROPERTIES

• Acid pKa: 15.100706
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0706221
• LogD (pH = 7.4): 1.0706221
• Log P: 1.0706221
• Molar Refractivity: 122.3988 cm^3
• Polarizability: 48.305393 Å^3
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds