N-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine

• ChemBase ID: 210283
• Molecular Formular: C24H26N4O4
• Molecular Mass: 434.48764
• Monoisotopic Mass: 434.19540533
• SMILES: c12c(c3c(o1)c(ncn3)NCCc1cc(c(cc1)OC)OC)cc1c(n2)CC(OC1)(C)C
• Canonical SMILES: COc1cc(CCNc2ncnc3c2oc2c3cc3c(n2)CC(OC3)(C)C)ccc1OC
• InChI: InChI=1S/C24H26N4O4/c1-24(2)11-17-15(12-31-24)10-16-20-21(32-23(16)28-17)22(27-13-26-20)25-8-7-14-5-6-18(29-3)19(9-14)30-4/h5-6,9-10,13H,7-8,11-12H2,1-4H3,(H,25,26,27)
• InChIKey: INECOMBYSBKGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine

Database IDs

• PubChem SID: 164266193
• PubChem CID: 1790974

CALCULATED PROPERTIES

• Acid pKa: 16.18589
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.171
• LogD (pH = 7.4): 3.1710439
• Log P: 3.1710446
• Molar Refractivity: 121.472 cm^3
• Polarizability: 47.35034 Å^3
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds