methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate

C24H37N6O4+ — CID 168896682

IUPACmethyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCN(Cc3cnc(N4CCC(O)CC4)nc3)CC2)[n+](C)o1)C(C)C
InChIInChI=1S/C24H37N6O4/c1-17(2)22(23(32)33-4)20-13-21(27(3)34-20)29-11-9-28(10-12-29)16-18-14-25-24(26-15-18)30-7-5-19(31)6-8-30/h13-15,17,19,22,31H,5-12,16H2,1-4H3/q+1
InChIKeyHDKJLBIJVVPYDF-UHFFFAOYSA-N
MW473.60 g/mol
LogP1.09
Rot. Bonds7

About methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate

methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate (PubChem CID 168896682) has the molecular formula C24H37N6O4+ and a molecular weight of 473.60 g/mol. Its IUPAC name is methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate
PubChem CID168896682
Molecular FormulaC24H37N6O4+
Molecular Weight473.60 g/mol
Exact Mass473.29
IUPAC Namemethyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCN(Cc3cnc(N4CCC(O)CC4)nc3)CC2)[n+](C)o1)C(C)C
InChIInChI=1S/C24H37N6O4/c1-17(2)22(23(32)33-4)20-13-21(27(3)34-20)29-11-9-28(10-12-29)16-18-14-25-24(26-15-18)30-7-5-19(31)6-8-30/h13-15,17,19,22,31H,5-12,16H2,1-4H3/q+1
InChIKeyHDKJLBIJVVPYDF-UHFFFAOYSA-N
XLogP1.09
TPSA99.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate (CID 168896682) is methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(N2CCN(Cc3cnc(N4CCC(O)CC4)nc3)CC2)[n+](C)o1)C(C)C.
What is the InChIKey of methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate?
The InChIKey is HDKJLBIJVVPYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N6O4/c1-17(2)22(23(32)33-4)20-13-21(27(3)34-20)29-11-9-28(10-12-29)16-18-14-25-24(26-15-18)30-7-5-19(31)6-8-30/h13-15,17,19,22,31H,5-12,16H2,1-4H3/q+1.
What are the key properties of methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate?
methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate has a molecular weight of 473.60 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-2-methyl-1,2-oxazol-2-ium-5-yl]-3-methylbutanoate is sourced from PubChem (CID 168896682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).