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

C22H20ClN3O4 — CID 170938985

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-ethynylpyridine-2-carboxamide
SMILESC#Cc1cnc(C(=O)NCc2ccc(Cl)cc2)cc1O[C@H]1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C22H20ClN3O4/c1-2-15-12-24-19(21(27)25-11-14-3-5-16(23)6-4-14)10-20(15)30-18-7-8-26-17(9-18)13-29-22(26)28/h1,3-6,10,12,17-18H,7-9,11,13H2,(H,25,27)/t17-,18-/m0/s1
InChIKeySBQRDSFXEQWXLA-ROUUACIJSA-N
MW425.87 g/mol
LogP3.01
Rot. Bonds5

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-ethynylpyridine-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-ethynylpyridine-2-carboxamide (PubChem CID 170938985) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 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-ethynylpyridine-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-ethynylpyridine-2-carboxamide
PubChem CID170938985
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
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-ethynylpyridine-2-carboxamide
SMILESC#Cc1cnc(C(=O)NCc2ccc(Cl)cc2)cc1O[C@H]1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C22H20ClN3O4/c1-2-15-12-24-19(21(27)25-11-14-3-5-16(23)6-4-14)10-20(15)30-18-7-8-26-17(9-18)13-29-22(26)28/h1,3-6,10,12,17-18H,7-9,11,13H2,(H,25,27)/t17-,18-/m0/s1
InChIKeySBQRDSFXEQWXLA-ROUUACIJSA-N
XLogP3.01
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide
CID 170938810
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-(1,3-oxazol-2-yl)pyridine-3-carboxamide
CID 164536007
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

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-ethynylpyridine-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-ethynylpyridine-2-carboxamide (CID 170938985) 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-ethynylpyridine-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-ethynylpyridine-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-ethynylpyridine-2-carboxamide is C#Cc1cnc(C(=O)NCc2ccc(Cl)cc2)cc1O[C@H]1CCN2C(=O)OC[C@@H]2C1.
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-ethynylpyridine-2-carboxamide?
The InChIKey is SBQRDSFXEQWXLA-ROUUACIJSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-2-15-12-24-19(21(27)25-11-14-3-5-16(23)6-4-14)10-20(15)30-18-7-8-26-17(9-18)13-29-22(26)28/h1,3-6,10,12,17-18H,7-9,11,13H2,(H,25,27)/t17-,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-ethynylpyridine-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-ethynylpyridine-2-carboxamide has a molecular weight of 425.87 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-ethynylpyridine-2-carboxamide is sourced from PubChem (CID 170938985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).