(8S)-6-[2-(3,4-dimethoxyphenyl)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: 200307
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCc3cc(c(cc3)OC)OC)C2C)c2c([nH]1)cccc2
• Canonical SMILES: COc1cc(CCN2CC(=O)N3[C@H](C2=O)Cc2c(C3C)[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C25H27N3O4/c1-15-24-18(17-6-4-5-7-19(17)26-24)13-20-25(30)27(14-23(29)28(15)20)11-10-16-8-9-21(31-2)22(12-16)32-3/h4-9,12,15,20,26H,10-11,13-14H2,1-3H3/t15?,20-/m0/s1
• InChIKey: VWYAVAOJXXYWFJ-MBABXSBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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: 164256217
• PubChem CID: 16399612

CALCULATED PROPERTIES

• Acid pKa: 15.286993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3462336
• LogD (pH = 7.4): 2.3462336
• Log P: 2.3462336
• Molar Refractivity: 120.7447 cm^3
• Polarizability: 47.685696 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds