(2S)-4-(3-butoxypropyl)-9-(3-methoxy-4-propoxyphenyl)-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: 210892
• Molecular Formular: C32H41N3O5
• Molecular Mass: 547.68504
• Monoisotopic Mass: 547.30462143
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOCCCC)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OC)OCCC)cccc3
• InChI: InChI=1S/C32H41N3O5/c1-5-7-17-39-18-10-15-34-21-28(36)35-20-24(22-13-14-26(40-16-6-2)27(19-22)38-4)29-23-11-8-9-12-25(23)33-30(29)32(35,3)31(34)37/h8-9,11-14,19,24,33H,5-7,10,15-18,20-21H2,1-4H3/t24?,32-/m0/s1
• InChIKey: YARJKWXHOSFYSP-TWAVRPEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-butoxypropyl)-9-(3-methoxy-4-propoxyphenyl)-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-butoxypropyl)-9-(3-methoxy-4-propoxyphenyl)-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: 164266802
• PubChem CID: 16403540

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0642805
• LogD (pH = 7.4): 4.0642805
• Log P: 4.0642805
• Molar Refractivity: 155.2933 cm^3
• Polarizability: 61.267548 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds