tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate

C26H35ClN2O4 — CID 149168168

IUPACtert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate
SMILESCc1cc(C)c(CCC(=O)c2cc(Cl)cc(N(C)CCCC(=O)OC(C)(C)C)c2C)c(=O)[nH]1
InChIInChI=1S/C26H35ClN2O4/c1-16-13-17(2)28-25(32)20(16)10-11-23(30)21-14-19(27)15-22(18(21)3)29(7)12-8-9-24(31)33-26(4,5)6/h13-15H,8-12H2,1-7H3,(H,28,32)
InChIKeyWYNKQZGIUNZQTG-UHFFFAOYSA-N
MW475.03 g/mol
LogP5.33
Rot. Bonds9

About tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate

tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate (PubChem CID 149168168) has the molecular formula C26H35ClN2O4 and a molecular weight of 475.03 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate
PubChem CID149168168
Molecular FormulaC26H35ClN2O4
Molecular Weight475.03 g/mol
Exact Mass474.23
IUPAC Nametert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate
SMILESCc1cc(C)c(CCC(=O)c2cc(Cl)cc(N(C)CCCC(=O)OC(C)(C)C)c2C)c(=O)[nH]1
InChIInChI=1S/C26H35ClN2O4/c1-16-13-17(2)28-25(32)20(16)10-11-23(30)21-14-19(27)15-22(18(21)3)29(7)12-8-9-24(31)33-26(4,5)6/h13-15H,8-12H2,1-7H3,(H,28,32)
InChIKeyWYNKQZGIUNZQTG-UHFFFAOYSA-N
XLogP5.33
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate?
The IUPAC name of tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate (CID 149168168) is tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate.
What is the SMILES notation for tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate?
The canonical SMILES for tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate is Cc1cc(C)c(CCC(=O)c2cc(Cl)cc(N(C)CCCC(=O)OC(C)(C)C)c2C)c(=O)[nH]1.
What is the InChIKey of tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate?
The InChIKey is WYNKQZGIUNZQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O4/c1-16-13-17(2)28-25(32)20(16)10-11-23(30)21-14-19(27)15-22(18(21)3)29(7)12-8-9-24(31)33-26(4,5)6/h13-15H,8-12H2,1-7H3,(H,28,32).
What are the key properties of tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate?
tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate has a molecular weight of 475.03 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-N,2-dimethylanilino]butanoate is sourced from PubChem (CID 149168168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).