(2S)-4-[3-(1H-imidazol-1-yl)propyl]-13-methoxy-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: 202274
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCCn1cncc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCCn1cncc1
• InChI: InChI=1S/C22H25N5O3/c1-22-20-16(17-12-15(30-2)4-5-18(17)24-20)6-10-27(22)19(28)13-26(21(22)29)9-3-8-25-11-7-23-14-25/h4-5,7,11-12,14,24H,3,6,8-10,13H2,1-2H3/t22-/m0/s1
• InChIKey: MTOVOEDMRVQRPH-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[3-(1H-imidazol-1-yl)propyl]-13-methoxy-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-(imidazol-1-yl)propyl]-13-methoxy-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: 164258184
• PubChem CID: 7068381

CALCULATED PROPERTIES

• Acid pKa: 15.334278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.058988065
• LogD (pH = 7.4): 0.40518275
• Log P: 0.47384796
• Molar Refractivity: 112.0143 cm^3
• Polarizability: 43.82534 Å^3
• Polar Surface Area: 83.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds