(2S)-9-(3-ethoxy-4-propoxyphenyl)-4-[3-(1H-imidazol-1-yl)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: 213059
• Molecular Formular: C32H37N5O4
• Molecular Mass: 555.66728
• Monoisotopic Mass: 555.28455469
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCn1cncc1)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCn1cncc1
• InChI: InChI=1S/C32H37N5O4/c1-4-17-41-26-12-11-22(18-27(26)40-5-2)24-19-37-28(38)20-36(15-8-14-35-16-13-33-21-35)31(39)32(37,3)30-29(24)23-9-6-7-10-25(23)34-30/h6-7,9-13,16,18,21,24,34H,4-5,8,14-15,17,19-20H2,1-3H3/t24?,32-/m0/s1
• InChIKey: CGKDLWQKAKURCT-TWAVRPEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-4-[3-(1H-imidazol-1-yl)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)-9-(3-ethoxy-4-propoxyphenyl)-4-[3-(imidazol-1-yl)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: 164268969
• PubChem CID: 16404829

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5182557
• LogD (pH = 7.4): 2.9824266
• Log P: 3.051092
• Molar Refractivity: 157.0653 cm^3
• Polarizability: 61.458363 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds