(2S)-4-[2-(1H-imidazol-1-yl)ethyl]-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: 191747
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCn1cncc1)C
• Canonical SMILES: O=C1CN(CCn2cncc2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H21N5O2/c1-20-18-15(14-4-2-3-5-16(14)22-18)6-8-25(20)17(26)12-24(19(20)27)11-10-23-9-7-21-13-23/h2-5,7,9,13,22H,6,8,10-12H2,1H3/t20-/m0/s1
• InChIKey: PGAACIYHDWXFQK-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(1H-imidazol-1-yl)ethyl]-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-[2-(imidazol-1-yl)ethyl]-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: 164247657
• PubChem CID: 16397722

CALCULATED PROPERTIES

• Acid pKa: 15.005493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.039844982
• LogD (pH = 7.4): 0.50418246
• Log P: 0.5715595
• Molar Refractivity: 100.6857 cm^3
• Polarizability: 39.463085 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds