5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol

C20H20ClN3OS2 — CID 102165884

IUPAC5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol
SMILESOc1c(N2CCSCc3cccc(n3)CSCC2)cc(Cl)c2cccnc12
InChIInChI=1S/C20H20ClN3OS2/c21-17-11-18(20(25)19-16(17)5-2-6-22-19)24-7-9-26-12-14-3-1-4-15(23-14)13-27-10-8-24/h1-6,11,25H,7-10,12-13H2
InChIKeyASKGVIYYFQIGEY-UHFFFAOYSA-N
MW417.99 g/mol
LogP4.98
Rot. Bonds1

About 5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol

5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol (PubChem CID 102165884) has the molecular formula C20H20ClN3OS2 and a molecular weight of 417.99 g/mol. Its IUPAC name is 5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol.

Molecular Properties

Compound Name5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol
PubChem CID102165884
Molecular FormulaC20H20ClN3OS2
Molecular Weight417.99 g/mol
Exact Mass417.07
IUPAC Name5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol
SMILESOc1c(N2CCSCc3cccc(n3)CSCC2)cc(Cl)c2cccnc12
InChIInChI=1S/C20H20ClN3OS2/c21-17-11-18(20(25)19-16(17)5-2-6-22-19)24-7-9-26-12-14-3-1-4-15(23-14)13-27-10-8-24/h1-6,11,25H,7-10,12-13H2
InChIKeyASKGVIYYFQIGEY-UHFFFAOYSA-N
XLogP4.98
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol?
The IUPAC name of 5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol (CID 102165884) is 5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol.
What is the SMILES notation for 5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol?
The canonical SMILES for 5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol is Oc1c(N2CCSCc3cccc(n3)CSCC2)cc(Cl)c2cccnc12.
What is the InChIKey of 5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol?
The InChIKey is ASKGVIYYFQIGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS2/c21-17-11-18(20(25)19-16(17)5-2-6-22-19)24-7-9-26-12-14-3-1-4-15(23-14)13-27-10-8-24/h1-6,11,25H,7-10,12-13H2.
What are the key properties of 5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol?
5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol has a molecular weight of 417.99 g/mol, XLogP of 4.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(3,9-dithia-6,15-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)quinolin-8-ol is sourced from PubChem (CID 102165884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).