15,16-dimethoxy-6-methyl-8,12-diazatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene-5,9-diamine

• ChemBase ID: 4586
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: COc1c(OC)cc2c3c4c(nc(c3cnc2c1)N)c(C)c(N)cc4
• Canonical SMILES: COc1cc2c(cc1OC)ncc1c2c2ccc(c(c2nc1N)C)N
• InChI: InChI=1S/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)
• InChIKey: NVINUNQBDNEMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15,16-dimethoxy-6-methyl-8,12-diazatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene-5,9-diamine
• IUPAC Traditional name: 15,16-dimethoxy-6-methyl-8,12-diazatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene-5,9-diamine
• Synonyms: 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine

Database IDs

• PubChem SID: 99443403; 160968018
• PubChem CID: 17754396

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8424777
• LogD (pH = 7.4): 2.3975823
• Log P: 2.4127164
• Molar Refractivity: 98.0327 cm^3
• Polarizability: 40.22104 Å^3
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.76
• LOG S: -4.49
• Solubility (Water): 1.09e-02 g/l

DETAILS

DrugBank - DB06932

Drug information: experimental