(2S)-4-(3-butoxypropyl)-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: 202963
• Molecular Formular: C23H31N3O4
• Molecular Mass: 413.50994
• Monoisotopic Mass: 413.23145649
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCCOCCCC)C
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C23H31N3O4/c1-4-5-12-30-13-6-10-25-15-20(27)26-11-9-17-18-14-16(29-3)7-8-19(18)24-21(17)23(26,2)22(25)28/h7-8,14,24H,4-6,9-13,15H2,1-3H3/t23-/m0/s1
• InChIKey: BNUNRLSLEHUGIH-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-butoxypropyl)-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-butoxypropyl)-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: 164258873
• PubChem CID: 6570854

CALCULATED PROPERTIES

• Acid pKa: 15.334278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8438445
• LogD (pH = 7.4): 1.8438445
• Log P: 1.8438445
• Molar Refractivity: 114.9909 cm^3
• Polarizability: 45.47248 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds