1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}piperazine

• ChemBase ID: 192452
• Molecular Formular: C24H25N5O4
• Molecular Mass: 447.4864
• Monoisotopic Mass: 447.19065431
• SMILES: c12[nH]c3c(c2ncnc1N1CCN(Cc2cc4c(OCO4)cc2)CC1)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncnc1N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N5O4/c1-30-19-10-16-17(11-20(19)31-2)27-23-22(16)25-13-26-24(23)29-7-5-28(6-8-29)12-15-3-4-18-21(9-15)33-14-32-18/h3-4,9-11,13,27H,5-8,12,14H2,1-2H3
• InChIKey: DDXIRXTXHXRAJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}piperazine

Database IDs

• PubChem SID: 164248362
• PubChem CID: 1776586

CALCULATED PROPERTIES

• Acid pKa: 12.332944
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.4519492
• LogD (pH = 7.4): 2.934484
• Log P: 3.1352108
• Molar Refractivity: 123.8626 cm^3
• Polarizability: 49.49088 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds