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

• ChemBase ID: 199106
• Molecular Formular: C26H29N3O5
• Molecular Mass: 463.52556
• Monoisotopic Mass: 463.21072104
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N3O5/c1-32-12-6-11-28-15-23(30)29-21(26(28)31)14-19-17-7-4-5-8-20(17)27-24(19)25(29)18-10-9-16(33-2)13-22(18)34-3/h4-5,7-10,13,21,25,27H,6,11-12,14-15H2,1-3H3/t21-,25?/m0/s1
• InChIKey: XLIXPWCTRMHEGL-BWDMCYIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,4-dimethoxyphenyl)-6-(3-methoxypropyl)-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-(2,4-dimethoxyphenyl)-6-(3-methoxypropyl)-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: 164255016
• PubChem CID: 16399333

CALCULATED PROPERTIES

• Acid pKa: 15.167787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7137486
• LogD (pH = 7.4): 1.7137486
• Log P: 1.7137486
• Molar Refractivity: 127.15 cm^3
• Polarizability: 50.216476 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds