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

C23H25ClN4O4 — CID 158128741

IUPAC2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
SMILESCC1CCN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)CC1
InChIInChI=1S/C23H25ClN4O4/c1-14-5-7-28(8-6-14)23-25-12-17(24)18(26-23)10-15-3-4-19-16(9-15)11-20(22(31)27(19)2)32-13-21(29)30/h3-4,9,11-12,14H,5-8,10,13H2,1-2H3,(H,29,30)
InChIKeyFSMVAWCXZXJVRI-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.27
Rot. Bonds6

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

2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid (PubChem CID 158128741) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
PubChem CID158128741
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Name2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
SMILESCC1CCN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)CC1
InChIInChI=1S/C23H25ClN4O4/c1-14-5-7-28(8-6-14)23-25-12-17(24)18(26-23)10-15-3-4-19-16(9-15)11-20(22(31)27(19)2)32-13-21(29)30/h3-4,9,11-12,14H,5-8,10,13H2,1-2H3,(H,29,30)
InChIKeyFSMVAWCXZXJVRI-UHFFFAOYSA-N
XLogP3.27
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 160904891
2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 159462511
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
2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide
CID 158803482
2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane
CID 162123860
2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137496
1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 159927973
2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 161315577
2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 159665371
2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 157201457
2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid
CID 135137504
2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137511

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The IUPAC name of 2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid (CID 158128741) is 2-[6-[[5-chloro-2-(4-methylpiperidin-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-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid is CC1CCN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)CC1.
What is the InChIKey of 2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The InChIKey is FSMVAWCXZXJVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-14-5-7-28(8-6-14)23-25-12-17(24)18(26-23)10-15-3-4-19-16(9-15)11-20(22(31)27(19)2)32-13-21(29)30/h3-4,9,11-12,14H,5-8,10,13H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid has a molecular weight of 456.93 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid is sourced from PubChem (CID 158128741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).