2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Benzylisoquinolines

Organic compounds

Organoheterocyclic compounds

Isoquinolines and derivatives

Benzylisoquinolines

Calculated Property

kind Value Source
logP 0.56 ALOGPS
logS -5.5 ALOGPS
Water Solubility 1.26e-03 g/l ALOGPS
logP 3.2 ChemAxon
IUPAC Name 15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-1(12),2(10),3,8,13,15,17,19-octaen-20-ium ChemAxon
Traditional IUPAC Name 15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-1(12),2(10),3,8,13,15,17,19-octaen-20-ium ChemAxon
Molecular Weight 322.3346 ChemAxon
Monoisotopic Weight 322.107933005 ChemAxon
SMILES COC1=C(OC)C=C2C3=C([NH+]=CC2=C1)C1=C(C3)C=C2OCOC2=C1 ChemAxon
Molecular Formula C19H16NO4 ChemAxon
InChI InChI=1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3/p+1 ChemAxon
InChIKey InChIKey=LXDREMZQGAILJU-UHFFFAOYSA-O ChemAxon
Polar Surface Area (PSA) 51.06 ChemAxon
Refractivity 89 ChemAxon
Polarizability 35.29 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 11.52 ChemAxon
pKa (strongest basic) 5.44 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • DNA topoisomerase 1 : in Human