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

• ChemBase ID: 191020
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCCN(C)C)C
• Canonical SMILES: CN(CCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C20H26N4O2/c1-20-18-15(14-7-4-5-8-16(14)21-18)9-12-24(20)17(25)13-23(19(20)26)11-6-10-22(2)3/h4-5,7-8,21H,6,9-13H2,1-3H3/t20-/m0/s1
• InChIKey: KYMCKMNSDAAQNH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[3-(dimethylamino)propyl]-2-methyl-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)-4-[3-(dimethylamino)propyl]-2-methyl-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: 164246930
• PubChem CID: 6570135

CALCULATED PROPERTIES

• Acid pKa: 15.005494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5804822
• LogD (pH = 7.4): -1.1490343
• Log P: 0.74323684
• Molar Refractivity: 101.6297 cm^3
• Polarizability: 40.110317 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds