2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid

C26H29ClN4O6 — CID 148759191

IUPAC2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
SMILESCCOC(=O)CC1CCCN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)C1
InChIInChI=1S/C26H29ClN4O6/c1-3-36-24(34)11-17-5-4-8-31(14-17)26-28-13-19(27)20(29-26)10-16-6-7-21-18(9-16)12-22(25(35)30(21)2)37-15-23(32)33/h6-7,9,12-13,17H,3-5,8,10-11,14-15H2,1-2H3,(H,32,33)
InChIKeyOGFGJGRQIDHWDH-UHFFFAOYSA-N
MW528.99 g/mol
LogP3.21
Rot. Bonds9

About 2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid

2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid (PubChem CID 148759191) has the molecular formula C26H29ClN4O6 and a molecular weight of 528.99 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
PubChem CID148759191
Molecular FormulaC26H29ClN4O6
Molecular Weight528.99 g/mol
Exact Mass528.18
IUPAC Name2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
SMILESCCOC(=O)CC1CCCN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)C1
InChIInChI=1S/C26H29ClN4O6/c1-3-36-24(34)11-17-5-4-8-31(14-17)26-28-13-19(27)20(29-26)10-16-6-7-21-18(9-16)12-22(25(35)30(21)2)37-15-23(32)33/h6-7,9,12-13,17H,3-5,8,10-11,14-15H2,1-2H3,(H,32,33)
InChIKeyOGFGJGRQIDHWDH-UHFFFAOYSA-N
XLogP3.21
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.99
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The IUPAC name of 2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid (CID 148759191) is 2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid is CCOC(=O)CC1CCCN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)C1.
What is the InChIKey of 2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The InChIKey is OGFGJGRQIDHWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O6/c1-3-36-24(34)11-17-5-4-8-31(14-17)26-28-13-19(27)20(29-26)10-16-6-7-21-18(9-16)12-22(25(35)30(21)2)37-15-23(32)33/h6-7,9,12-13,17H,3-5,8,10-11,14-15H2,1-2H3,(H,32,33).
What are the key properties of 2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid has a molecular weight of 528.99 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid is sourced from PubChem (CID 148759191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).