(2S)-13-methoxy-4-(3-methoxypropyl)-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: 203864
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCCOC)C
• Canonical SMILES: COCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C20H25N3O4/c1-20-18-14(15-11-13(27-3)5-6-16(15)21-18)7-9-23(20)17(24)12-22(19(20)25)8-4-10-26-2/h5-6,11,21H,4,7-10,12H2,1-3H3/t20-/m0/s1
• InChIKey: UAGQFNSSQGFHFN-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-4-(3-methoxypropyl)-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)-13-methoxy-4-(3-methoxypropyl)-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: 164259774
• PubChem CID: 6571458

CALCULATED PROPERTIES

• Acid pKa: 15.334278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5199455
• LogD (pH = 7.4): 0.5199455
• Log P: 0.5199455
• Molar Refractivity: 101.1173 cm^3
• Polarizability: 39.952328 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds