[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

C34H36ClN3O7 — CID 167121772

IUPAC[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
SMILESCOc1nc(C2CCC(OC(=O)c3ccccc3)CC2)c(O[C@H]2CCN3C(=O)OC[C@@H]3C2)cc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C34H36ClN3O7/c1-42-32-28(31(39)36-19-21-7-11-24(35)12-8-21)18-29(44-27-15-16-38-25(17-27)20-43-34(38)41)30(37-32)22-9-13-26(14-10-22)45-33(40)23-5-3-2-4-6-23/h2-8,11-12,18,22,25-27H,9-10,13-17,19-20H2,1H3,(H,36,39)/t22?,25-,26?,27-/m0/s1
InChIKeyBZPSGZAFFBHBLK-FHGJQNDPSA-N
MW634.13 g/mol
LogP5.92
Rot. Bonds9

About [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

[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 (PubChem CID 167121772) has the molecular formula C34H36ClN3O7 and a molecular weight of 634.13 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID167121772
Molecular FormulaC34H36ClN3O7
Molecular Weight634.13 g/mol
Exact Mass633.22
IUPAC Name[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
SMILESCOc1nc(C2CCC(OC(=O)c3ccccc3)CC2)c(O[C@H]2CCN3C(=O)OC[C@@H]3C2)cc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C34H36ClN3O7/c1-42-32-28(31(39)36-19-21-7-11-24(35)12-8-21)18-29(44-27-15-16-38-25(17-27)20-43-34(38)41)30(37-32)22-9-13-26(14-10-22)45-33(40)23-5-3-2-4-6-23/h2-8,11-12,18,22,25-27H,9-10,13-17,19-20H2,1H3,(H,36,39)/t22?,25-,26?,27-/m0/s1
InChIKeyBZPSGZAFFBHBLK-FHGJQNDPSA-N
XLogP5.92
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.13
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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 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]-2-methoxy-6-(1,3-oxazol-2-yl)pyridine-3-carboxamide
CID 164536007
[(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]-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-methylpyrrol-3-yl)pyridine-3-carboxamide
CID 164535978
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]-6-[5-(hydroxymethyl)-3-pyridinyl]-2-methoxypyridine-3-carboxamide
CID 164536035
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
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
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
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-[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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1nc(C2CCC(OC(=O)c3ccccc3)CC2)c(O[C@H]2CCN3C(=O)OC[C@@H]3C2)cc1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [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?
The InChIKey is BZPSGZAFFBHBLK-FHGJQNDPSA-N. The full InChI is InChI=1S/C34H36ClN3O7/c1-42-32-28(31(39)36-19-21-7-11-24(35)12-8-21)18-29(44-27-15-16-38-25(17-27)20-43-34(38)41)30(37-32)22-9-13-26(14-10-22)45-33(40)23-5-3-2-4-6-23/h2-8,11-12,18,22,25-27H,9-10,13-17,19-20H2,1H3,(H,36,39)/t22?,25-,26?,27-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 634.13 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 167121772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).