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

• ChemBase ID: 201281
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCc3ccc(cc3)OC)C2C)c2c([nH]1)cccc2
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O3/c1-15-23-19(18-5-3-4-6-20(18)25-23)13-21-24(29)26(14-22(28)27(15)21)12-11-16-7-9-17(30-2)10-8-16/h3-10,15,21,25H,11-14H2,1-2H3/t15?,21-/m0/s1
• InChIKey: KVCCNNCLZWCFAX-FXMQYSIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(4-methoxyphenyl)ethyl]-2-methyl-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)-6-[2-(4-methoxyphenyl)ethyl]-2-methyl-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: 164257191
• PubChem CID: 16399818

CALCULATED PROPERTIES

• Acid pKa: 15.286993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5039048
• LogD (pH = 7.4): 2.5039048
• Log P: 2.5039048
• Molar Refractivity: 114.2815 cm^3
• Polarizability: 45.171535 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds