potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate

C19H26KN3O3S — CID 58119878

IUPACpotassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate
SMILES[2H]N(CCCN1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])C(=O)c1c([O-])c2cscc2n(C([2H])(C)C([2H])([2H])[2H])c1=O.[K+]
InChIInChI=1S/C19H27N3O3S.K/c1-13(2)22-15-12-26-11-14(15)17(23)16(19(22)25)18(24)20-7-6-10-21-8-4-3-5-9-21;/h11-13,23H,3-10H2,1-2H3,(H,20,24);/q;+1/p-1/i1D3,3D2,4D2,5D2,8D2,9D2,13D;/hD
InChIKeyVYYQFUJMLAAXAE-UYBRDROFSA-M
MW430.69 g/mol
LogP-0.67
Rot. Bonds7

About potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate

potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate (PubChem CID 58119878) has the molecular formula C19H26KN3O3S and a molecular weight of 430.69 g/mol. Its IUPAC name is potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate.

Molecular Properties

Compound Namepotassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate
PubChem CID58119878
Molecular FormulaC19H26KN3O3S
Molecular Weight430.69 g/mol
Exact Mass430.23
IUPAC Namepotassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate
SMILES[2H]N(CCCN1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])C(=O)c1c([O-])c2cscc2n(C([2H])(C)C([2H])([2H])[2H])c1=O.[K+]
InChIInChI=1S/C19H27N3O3S.K/c1-13(2)22-15-12-26-11-14(15)17(23)16(19(22)25)18(24)20-7-6-10-21-8-4-3-5-9-21;/h11-13,23H,3-10H2,1-2H3,(H,20,24);/q;+1/p-1/i1D3,3D2,4D2,5D2,8D2,9D2,13D;/hD
InChIKeyVYYQFUJMLAAXAE-UYBRDROFSA-M
XLogP-0.67
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.69
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate?
The IUPAC name of potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate (CID 58119878) is potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate.
What is the SMILES notation for potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate?
The canonical SMILES for potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate is [2H]N(CCCN1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])C(=O)c1c([O-])c2cscc2n(C([2H])(C)C([2H])([2H])[2H])c1=O.[K+].
What is the InChIKey of potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate?
The InChIKey is VYYQFUJMLAAXAE-UYBRDROFSA-M. The full InChI is InChI=1S/C19H27N3O3S.K/c1-13(2)22-15-12-26-11-14(15)17(23)16(19(22)25)18(24)20-7-6-10-21-8-4-3-5-9-21;/h11-13,23H,3-10H2,1-2H3,(H,20,24);/q;+1/p-1/i1D3,3D2,4D2,5D2,8D2,9D2,13D;/hD.
What are the key properties of potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate?
potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate has a molecular weight of 430.69 g/mol, XLogP of -0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate is sourced from PubChem (CID 58119878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).