N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide

C19H27N3O3S — CID 58119879

IUPACN-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide
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
InChIInChI=1S/C19H27N3O3S/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)/i1D3,3D2,4D2,5D2,8D2,9D2,13D/hD
InChIKeyLDQJSMVZFLACEE-VNTYHRALSA-N
MW392.60 g/mol
LogP2.96
Rot. Bonds7

About N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide

N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide (PubChem CID 58119879) has the molecular formula C19H27N3O3S and a molecular weight of 392.60 g/mol. Its IUPAC name is N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide
PubChem CID58119879
Molecular FormulaC19H27N3O3S
Molecular Weight392.60 g/mol
Exact Mass392.27
IUPAC NameN-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide
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
InChIInChI=1S/C19H27N3O3S/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)/i1D3,3D2,4D2,5D2,8D2,9D2,13D/hD
InChIKeyLDQJSMVZFLACEE-VNTYHRALSA-N
XLogP2.96
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.60
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide?
The IUPAC name of N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide (CID 58119879) is N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide 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.
What is the InChIKey of N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide?
The InChIKey is LDQJSMVZFLACEE-VNTYHRALSA-N. The full InChI is InChI=1S/C19H27N3O3S/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)/i1D3,3D2,4D2,5D2,8D2,9D2,13D/hD.
What are the key properties of N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide?
N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide has a molecular weight of 392.60 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N-deuterio-4-hydroxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 58119879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).