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

C29H35ClN4O6 — CID 164536039

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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1nc(N2CC3(C(C)(C)O)CC2C3)c(O[C@H]2CCN3C(=O)OC[C@@H]3C2)cc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C29H35ClN4O6/c1-28(2,37)29-12-20(13-29)34(16-29)24-23(40-21-8-9-33-19(10-21)15-39-27(33)36)11-22(26(32-24)38-3)25(35)31-14-17-4-6-18(30)7-5-17/h4-7,11,19-21,37H,8-10,12-16H2,1-3H3,(H,31,35)/t19-,20?,21-,29?/m0/s1
InChIKeyWPHWGPBNLZYPPW-KXOMJYKISA-N
MW571.07 g/mol
LogP3.78
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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 164536039) has the molecular formula C29H35ClN4O6 and a molecular weight of 571.07 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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyridine-3-carboxamide
PubChem CID164536039
Molecular FormulaC29H35ClN4O6
Molecular Weight571.07 g/mol
Exact Mass570.22
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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1nc(N2CC3(C(C)(C)O)CC2C3)c(O[C@H]2CCN3C(=O)OC[C@@H]3C2)cc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C29H35ClN4O6/c1-28(2,37)29-12-20(13-29)34(16-29)24-23(40-21-8-9-33-19(10-21)15-39-27(33)36)11-22(26(32-24)38-3)25(35)31-14-17-4-6-18(30)7-5-17/h4-7,11,19-21,37H,8-10,12-16H2,1-3H3,(H,31,35)/t19-,20?,21-,29?/m0/s1
InChIKeyWPHWGPBNLZYPPW-KXOMJYKISA-N
XLogP3.78
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.07
LogP ≤ 53.78
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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-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-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methoxypyridine-3-carboxamide
CID 164536059
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-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]-1-hydroxy-5-methylpyridin-1-ium-2-carboxamide
CID 170938836

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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyridine-3-carboxamide (CID 164536039) 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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyridine-3-carboxamide is COc1nc(N2CC3(C(C)(C)O)CC2C3)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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is WPHWGPBNLZYPPW-KXOMJYKISA-N. The full InChI is InChI=1S/C29H35ClN4O6/c1-28(2,37)29-12-20(13-29)34(16-29)24-23(40-21-8-9-33-19(10-21)15-39-27(33)36)11-22(26(32-24)38-3)25(35)31-14-17-4-6-18(30)7-5-17/h4-7,11,19-21,37H,8-10,12-16H2,1-3H3,(H,31,35)/t19-,20?,21-,29?/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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 571.07 g/mol, XLogP of 3.78, 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-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 164536039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).