tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate

C25H24ClN3O4 — CID 118054791

IUPACtert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
SMILESCOc1cn(C(Cc2ccccn2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C25H24ClN3O4/c1-25(2,3)33-24(31)21(12-18-7-5-6-10-28-18)29-15-22(32-4)20(13-23(29)30)19-11-17(26)9-8-16(19)14-27/h5-11,13,15,21H,12H2,1-4H3
InChIKeyWWLYQLWNXXVMQS-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate

tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate (PubChem CID 118054791) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
PubChem CID118054791
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Nametert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
SMILESCOc1cn(C(Cc2ccccn2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C25H24ClN3O4/c1-25(2,3)33-24(31)21(12-18-7-5-6-10-28-18)29-15-22(32-4)20(13-23(29)30)19-11-17(26)9-8-16(19)14-27/h5-11,13,15,21H,12H2,1-4H3
InChIKeyWWLYQLWNXXVMQS-UHFFFAOYSA-N
XLogP4.57
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?
The IUPAC name of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate (CID 118054791) is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?
The canonical SMILES for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate is COc1cn(C(Cc2ccccn2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?
The InChIKey is WWLYQLWNXXVMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-25(2,3)33-24(31)21(12-18-7-5-6-10-28-18)29-15-22(32-4)20(13-23(29)30)19-11-17(26)9-8-16(19)14-27/h5-11,13,15,21H,12H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate has a molecular weight of 465.94 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 118054791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).