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

• ChemBase ID: 198827
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC)c1c([nH]3)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O4/c1-4-12-27-14-21(29)28-19(25(27)30)13-17-15-8-5-6-10-18(15)26-22(17)23(28)16-9-7-11-20(31-2)24(16)32-3/h5-11,19,23,26H,4,12-14H2,1-3H3/t19-,23?/m0/s1
• InChIKey: FZSKEBMKCPDKNV-HSTJUUNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,3-dimethoxyphenyl)-6-propyl-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-propyl-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: 164254737
• PubChem CID: 16399263

CALCULATED PROPERTIES

• Acid pKa: 15.167749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5800946
• LogD (pH = 7.4): 2.5800946
• Log P: 2.5800946
• Molar Refractivity: 120.5137 cm^3
• Polarizability: 47.68211 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