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

• ChemBase ID: 200174
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CC=C)C2C)c2c([nH]1)cccc2
• Canonical SMILES: C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N3O2/c1-3-8-20-10-16(22)21-11(2)17-13(9-15(21)18(20)23)12-6-4-5-7-14(12)19-17/h3-7,11,15,19H,1,8-10H2,2H3/t11?,15-/m0/s1
• InChIKey: CXYFUCMNYHUKGH-MHTVFEQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-methyl-6-(prop-2-en-1-yl)-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-methyl-6-(prop-2-en-1-yl)-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: 164256084
• PubChem CID: 16399576

CALCULATED PROPERTIES

• Acid pKa: 15.28698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3796915
• LogD (pH = 7.4): 1.3796915
• Log P: 1.3796915
• Molar Refractivity: 87.6134 cm^3
• Polarizability: 34.659527 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds