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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide

C27H33ClN4O6 — CID 164536059

IUPAC5-[[(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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1nc(N2CC(C(C)(C)O)C2)c(O[C@H]2CCN3C(=O)OC[C@@H]3C2)cc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C27H33ClN4O6/c1-27(2,35)17-13-31(14-17)23-22(38-20-8-9-32-19(10-20)15-37-26(32)34)11-21(25(30-23)36-3)24(33)29-12-16-4-6-18(28)7-5-16/h4-7,11,17,19-20,35H,8-10,12-15H2,1-3H3,(H,29,33)/t19-,20-/m0/s1
InChIKeyRRQZMUNPWWPPQX-PMACEKPBSA-N
MW545.04 g/mol
LogP3.24
Rot. Bonds8

About 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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide

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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 164536059) has the molecular formula C27H33ClN4O6 and a molecular weight of 545.04 g/mol. Its IUPAC name is 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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[(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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide
PubChem CID164536059
Molecular FormulaC27H33ClN4O6
Molecular Weight545.04 g/mol
Exact Mass544.21
IUPAC Name5-[[(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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1nc(N2CC(C(C)(C)O)C2)c(O[C@H]2CCN3C(=O)OC[C@@H]3C2)cc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C27H33ClN4O6/c1-27(2,35)17-13-31(14-17)23-22(38-20-8-9-32-19(10-20)15-37-26(32)34)11-21(25(30-23)36-3)24(33)29-12-16-4-6-18(28)7-5-16/h4-7,11,17,19-20,35H,8-10,12-15H2,1-3H3,(H,29,33)/t19-,20-/m0/s1
InChIKeyRRQZMUNPWWPPQX-PMACEKPBSA-N
XLogP3.24
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide with MolForge

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Related Compounds

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]-6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyridine-3-carboxamide
CID 164536039
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
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-(6-oxo-1H-pyridin-3-yl)pyridine-3-carboxamide
CID 164536020
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-(1-methylpyrrol-3-yl)pyridine-3-carboxamide
CID 164535978
[(Z)-1-aminoethylideneamino] 3-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-5-[(4-chlorophenyl)methylcarbamoyl]-6-methoxypyridine-2-carboxylate
CID 164536002
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]-6-[5-(hydroxymethyl)-3-pyridinyl]-2-methoxypyridine-3-carboxamide
CID 164536035
6-(2-amino-1,2-dihydropyridin-5-yl)-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-methoxypyridine-3-carboxamide
CID 164536055
[4-[3-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-5-[(4-chlorophenyl)methylcarbamoyl]-6-methoxy-2-pyridinyl]cyclohexyl] benzoate
CID 167121772
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]-5-(3-hydroxyazetidin-1-yl)pyridine-2-carboxamide
CID 170938810
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 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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide (CID 164536059) is 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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide is COc1nc(N2CC(C(C)(C)O)C2)c(O[C@H]2CCN3C(=O)OC[C@@H]3C2)cc1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is RRQZMUNPWWPPQX-PMACEKPBSA-N. The full InChI is InChI=1S/C27H33ClN4O6/c1-27(2,35)17-13-31(14-17)23-22(38-20-8-9-32-19(10-20)15-37-26(32)34)11-21(25(30-23)36-3)24(33)29-12-16-4-6-18(28)7-5-16/h4-7,11,17,19-20,35H,8-10,12-15H2,1-3H3,(H,29,33)/t19-,20-/m0/s1.
What are the key properties of 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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide?
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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 545.04 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 164536059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).