(2S)-4-(3-butoxypropyl)-9-(2-ethoxy-3-methoxyphenyl)-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: 208003
• Molecular Formular: C31H39N3O5
• Molecular Mass: 533.65846
• Monoisotopic Mass: 533.28897136
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOCCCC)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1cccc(c1OCC)OC)cccc3
• InChI: InChI=1S/C31H39N3O5/c1-5-7-17-38-18-11-16-33-20-26(35)34-19-23(21-13-10-15-25(37-4)28(21)39-6-2)27-22-12-8-9-14-24(22)32-29(27)31(34,3)30(33)36/h8-10,12-15,23,32H,5-7,11,16-20H2,1-4H3/t23?,31-/m0/s1
• InChIKey: ANMUHHNQQSBCKT-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-butoxypropyl)-9-(2-ethoxy-3-methoxyphenyl)-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-(2-ethoxy-3-methoxyphenyl)-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: 164263913
• PubChem CID: 16402027

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.541758
• LogD (pH = 7.4): 3.541758
• Log P: 3.541758
• Molar Refractivity: 150.7693 cm^3
• Polarizability: 59.425446 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds