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

• ChemBase ID: 201703
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCCOC)C2C)c2c([nH]1)cccc2
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O3/c1-12-18-14(13-6-3-4-7-15(13)20-18)10-16-19(24)21(8-5-9-25-2)11-17(23)22(12)16/h3-4,6-7,12,16,20H,5,8-11H2,1-2H3/t12?,16-/m0/s1
• InChIKey: GSWMHTQLIYNGRJ-INSVYWFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-methoxypropyl)-2-methyl-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-methyl-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: 164257613
• PubChem CID: 16399908

CALCULATED PROPERTIES

• Acid pKa: 15.286994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66142595
• LogD (pH = 7.4): 0.66142595
• Log P: 0.66142595
• Molar Refractivity: 94.3596 cm^3
• Polarizability: 37.43088 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds