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

• ChemBase ID: 192889
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1cc(c(cc1)OC)OC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COc1cc(CCN2CC(=O)N3[C@H](C2=O)Cc2c(C3)[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C24H25N3O4/c1-30-21-8-7-15(11-22(21)31-2)9-10-26-14-23(28)27-13-19-17(12-20(27)24(26)29)16-5-3-4-6-18(16)25-19/h3-8,11,20,25H,9-10,12-14H2,1-2H3/t20-/m0/s1
• InChIKey: XNBDUVGFUYFKRV-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-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]-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: 164248799
• PubChem CID: 7003056

CALCULATED PROPERTIES

• Acid pKa: 15.358374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9296584
• LogD (pH = 7.4): 1.9296584
• Log P: 1.9296584
• Molar Refractivity: 116.3259 cm^3
• Polarizability: 45.844204 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