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

• ChemBase ID: 204502
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O3/c1-16-8-3-4-9-17(16)24-23-19(18-10-5-6-11-20(18)26-23)14-21-25(30)27(12-7-13-31-2)15-22(29)28(21)24/h3-6,8-11,21,24,26H,7,12-15H2,1-2H3/t21-,24?/m0/s1
• InChIKey: NVQOBVDOJJDKDQ-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-methoxypropyl)-2-(2-methylphenyl)-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-(3-methoxypropyl)-2-(2-methylphenyl)-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: 164260412
• PubChem CID: 16401152

CALCULATED PROPERTIES

• Acid pKa: 15.1697235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5425124
• LogD (pH = 7.4): 2.5425124
• Log P: 2.5425124
• Molar Refractivity: 119.2648 cm^3
• Polarizability: 46.950436 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds