(2S)-4-[3-(diethylamino)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: 190760
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCCN(CC)CC)C
• Canonical SMILES: CCN(CCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC
• InChI: InChI=1S/C22H30N4O2/c1-4-24(5-2)12-8-13-25-15-19(27)26-14-11-17-16-9-6-7-10-18(16)23-20(17)22(26,3)21(25)28/h6-7,9-10,23H,4-5,8,11-15H2,1-3H3/t22-/m0/s1
• InChIKey: NZNAOBRVCLBIHB-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[3-(diethylamino)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-(diethylamino)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: 164246670
• PubChem CID: 6569054

CALCULATED PROPERTIES

• Acid pKa: 15.005497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9855131
• LogD (pH = 7.4): -0.9468396
• Log P: 1.4568528
• Molar Refractivity: 111.1269 cm^3
• Polarizability: 43.79787 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds