4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide

C23H25ClN4O5 — CID 170938810

IUPAC4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(O[C@H]2CCN3C(=O)OC[C@@H]3C2)c(N2CC(O)C2)cn1
InChIInChI=1S/C23H25ClN4O5/c24-15-3-1-14(2-4-15)9-26-22(30)19-8-21(20(10-25-19)27-11-17(29)12-27)33-18-5-6-28-16(7-18)13-32-23(28)31/h1-4,8,10,16-18,29H,5-7,9,11-13H2,(H,26,30)/t16-,18-/m0/s1
InChIKeyHOUZCEBXDJNTRW-WMZOPIPTSA-N
MW472.93 g/mol
LogP2.21
Rot. Bonds6

About 4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide

4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide (PubChem CID 170938810) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is 4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide
PubChem CID170938810
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Name4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(O[C@H]2CCN3C(=O)OC[C@@H]3C2)c(N2CC(O)C2)cn1
InChIInChI=1S/C23H25ClN4O5/c24-15-3-1-14(2-4-15)9-26-22(30)19-8-21(20(10-25-19)27-11-17(29)12-27)33-18-5-6-28-16(7-18)13-32-23(28)31/h1-4,8,10,16-18,29H,5-7,9,11-13H2,(H,26,30)/t16-,18-/m0/s1
InChIKeyHOUZCEBXDJNTRW-WMZOPIPTSA-N
XLogP2.21
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-ethynylpyridine-2-carboxamide
CID 170938985
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 170938966
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(2-methyl-1,3-thiazol-5-yl)pyridine-2-carboxamide
CID 170938938
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 170939032
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 170939030
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]pyridine-2-carboxamide
CID 170939012
4-[[(8S,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl]oxy]-5-bromo-N-[(4-chlorophenyl)methyl]pyridine-2-carboxamide
CID 170938861
2-amino-5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-4-bromo-N-[(4-chlorophenyl)methyl]benzamide
CID 167363911
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-1-hydroxy-5-methylpyridin-1-ium-2-carboxamide
CID 170938836
5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-thiophen-3-ylpyridine-3-carboxamide
CID 164536068
2-amino-5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-4-[1-(difluoromethyl)pyrazol-4-yl]benzamide
CID 156794233
5-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-2-methoxy-6-(1,3-oxazol-2-yl)pyridine-3-carboxamide
CID 164536007

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide?
The IUPAC name of 4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide (CID 170938810) is 4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide?
The canonical SMILES for 4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cc(O[C@H]2CCN3C(=O)OC[C@@H]3C2)c(N2CC(O)C2)cn1.
What is the InChIKey of 4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide?
The InChIKey is HOUZCEBXDJNTRW-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c24-15-3-1-14(2-4-15)9-26-22(30)19-8-21(20(10-25-19)27-11-17(29)12-27)33-18-5-6-28-16(7-18)13-32-23(28)31/h1-4,8,10,16-18,29H,5-7,9,11-13H2,(H,26,30)/t16-,18-/m0/s1.
What are the key properties of 4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide?
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide has a molecular weight of 472.93 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 170938810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).