[3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol

C22H20N4O2S — CID 155553357

IUPAC[3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol
SMILESNc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3
InChIInChI=1S/C22H20N4O2S/c23-18-17-15-2-1-3-16(15)21(28-12-13-4-8-24-9-5-13)26-22(17)29-20(18)19(27)14-6-10-25-11-7-14/h4-11,19,27H,1-3,12,23H2
InChIKeyANNRDPJKNDKBJH-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.82
Rot. Bonds5

About [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol

[3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol (PubChem CID 155553357) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol.

Molecular Properties

Compound Name[3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol
PubChem CID155553357
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name[3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol
SMILESNc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3
InChIInChI=1S/C22H20N4O2S/c23-18-17-15-2-1-3-16(15)21(28-12-13-4-8-24-9-5-13)26-22(17)29-20(18)19(27)14-6-10-25-11-7-14/h4-11,19,27H,1-3,12,23H2
InChIKeyANNRDPJKNDKBJH-UHFFFAOYSA-N
XLogP3.82
TPSA94.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol?
The IUPAC name of [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol (CID 155553357) is [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol.
What is the SMILES notation for [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol?
The canonical SMILES for [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol is Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3.
What is the InChIKey of [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol?
The InChIKey is ANNRDPJKNDKBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c23-18-17-15-2-1-3-16(15)21(28-12-13-4-8-24-9-5-13)26-22(17)29-20(18)19(27)14-6-10-25-11-7-14/h4-11,19,27H,1-3,12,23H2.
What are the key properties of [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol?
[3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol has a molecular weight of 404.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-8-(pyridin-4-ylmethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanol is sourced from PubChem (CID 155553357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).