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

C23H25ClN4O4 — CID 160904891

IUPAC2-[6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
SMILESCC1CCCN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)C1
InChIInChI=1S/C23H25ClN4O4/c1-14-4-3-7-28(12-14)23-25-11-17(24)18(26-23)9-15-5-6-19-16(8-15)10-20(22(31)27(19)2)32-13-21(29)30/h5-6,8,10-11,14H,3-4,7,9,12-13H2,1-2H3,(H,29,30)
InChIKeySPZVDRPSEZLCAB-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.27
Rot. Bonds6

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

2-[6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid (PubChem CID 160904891) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
PubChem CID160904891
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Name2-[6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
SMILESCC1CCCN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)C1
InChIInChI=1S/C23H25ClN4O4/c1-14-4-3-7-28(12-14)23-25-11-17(24)18(26-23)9-15-5-6-19-16(8-15)10-20(22(31)27(19)2)32-13-21(29)30/h5-6,8,10-11,14H,3-4,7,9,12-13H2,1-2H3,(H,29,30)
InChIKeySPZVDRPSEZLCAB-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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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The IUPAC name of 2-[6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid (CID 160904891) is 2-[6-[[5-chloro-2-(3-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-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid is 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-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The InChIKey is SPZVDRPSEZLCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-14-4-3-7-28(12-14)23-25-11-17(24)18(26-23)9-15-5-6-19-16(8-15)10-20(22(31)27(19)2)32-13-21(29)30/h5-6,8,10-11,14H,3-4,7,9,12-13H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
2-[6-[[5-chloro-2-(3-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-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid is sourced from PubChem (CID 160904891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).