N-{8-[(1,2,3,4-tetrahydroacridin-9-yl)amino]octyl}quinolin-4-amine

• ChemBase ID: 4179
• Molecular Formular: C30H36N4
• Molecular Mass: 452.63364
• Monoisotopic Mass: 452.29399717
• SMILES: C(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1ccnc2ccccc12
• Canonical SMILES: C(CCCNc1ccnc2c1cccc2)CCCCNc1c2CCCCc2nc2c1cccc2
• InChI: InChI=1S/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)
• InChIKey: UNVOAAWEEGAXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{8-[(1,2,3,4-tetrahydroacridin-9-yl)amino]octyl}quinolin-4-amine
• IUPAC Traditional name: @tacrine(8)-4-aminoquinoline
• Synonyms: TACRINE(8)-4-AMINOQUINOLINE

Database IDs

• PubChem SID: 46507704; 160967611
• PubChem CID: 656986

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5986164
• LogD (pH = 7.4): 4.6531167
• Log P: 6.7175994
• Molar Refractivity: 143.3496 cm^3
• Polarizability: 56.8143 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 7.38
• LOG S: -5.88
• Solubility (Water): 5.97e-04 g/l

DETAILS

DrugBank - DB04616

Drug information: experimental