(8S)-2-(2,3-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: 200187
• 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)c1c(c(OC)ccc1)OC
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O5/c1-32-20-10-5-8-16(24(20)33-2)23-22-17(15-7-3-4-9-18(15)26-22)13-19-25(31)27(11-6-12-29)14-21(30)28(19)23/h3-5,7-10,19,23,26,29H,6,11-14H2,1-2H3/t19-,23?/m0/s1
• InChIKey: NTPDEYXVKIHSHI-HSTJUUNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,3-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-(2,3-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: 164256097
• PubChem CID: 16399580

CALCULATED PROPERTIES

• Acid pKa: 15.098863
• 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: 48.30567 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