(2S)-13-methoxy-2-methyl-4-(prop-2-en-1-yl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 203036
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CC=C)C
• Canonical SMILES: C=CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C19H21N3O3/c1-4-8-21-11-16(23)22-9-7-13-14-10-12(25-3)5-6-15(14)20-17(13)19(22,2)18(21)24/h4-6,10,20H,1,7-9,11H2,2-3H3/t19-/m0/s1
• InChIKey: DUHKNDMUWYKSBN-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-2-methyl-4-(prop-2-en-1-yl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-13-methoxy-2-methyl-4-(prop-2-en-1-yl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164258946
• PubChem CID: 6570964

CALCULATED PROPERTIES

• Acid pKa: 15.334271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2382112
• LogD (pH = 7.4): 1.2382112
• Log P: 1.2382112
• Molar Refractivity: 94.3711 cm^3
• Polarizability: 37.17113 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds