(8S)-2-(3-methoxyphenyl)-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: 201443
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O4/c1-31-12-6-11-27-15-22(29)28-21(25(27)30)14-19-18-9-3-4-10-20(18)26-23(19)24(28)16-7-5-8-17(13-16)32-2/h3-5,7-10,13,21,24,26H,6,11-12,14-15H2,1-2H3/t21-,24?/m0/s1
• InChIKey: PJBBSBPTBKLNPE-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 164257353
• PubChem CID: 16399851

CALCULATED PROPERTIES

• Acid pKa: 15.169911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8714198
• LogD (pH = 7.4): 1.8714198
• Log P: 1.8714198
• Molar Refractivity: 120.6868 cm^3
• Polarizability: 47.696945 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds