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

C22H24N4O3S — CID 155553146

IUPAC[3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone
SMILESNc1c(C(=O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3
InChIInChI=1S/C22H24N4O3S/c23-18-17-15-2-1-3-16(15)21(29-13-10-26-8-11-28-12-9-26)25-22(17)30-20(18)19(27)14-4-6-24-7-5-14/h4-7H,1-3,8-13,23H2
InChIKeyJSAZNWXBOHKCEN-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.70
Rot. Bonds6

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

[3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone (PubChem CID 155553146) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is [3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone
PubChem CID155553146
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name[3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone
SMILESNc1c(C(=O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3
InChIInChI=1S/C22H24N4O3S/c23-18-17-15-2-1-3-16(15)21(29-13-10-26-8-11-28-12-9-26)25-22(17)30-20(18)19(27)14-4-6-24-7-5-14/h4-7H,1-3,8-13,23H2
InChIKeyJSAZNWXBOHKCEN-UHFFFAOYSA-N
XLogP2.70
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone?
The IUPAC name of [3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone (CID 155553146) is [3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone is Nc1c(C(=O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3.
What is the InChIKey of [3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone?
The InChIKey is JSAZNWXBOHKCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c23-18-17-15-2-1-3-16(15)21(29-13-10-26-8-11-28-12-9-26)25-22(17)30-20(18)19(27)14-4-6-24-7-5-14/h4-7H,1-3,8-13,23H2.
What are the key properties of [3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone?
[3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone has a molecular weight of 424.53 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-8-(2-morpholin-4-ylethoxy)-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-4-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 155553146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).