methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate

C17H22N3O3+ — CID 8555322

IUPACmethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](Cc2cc(=O)n3c(C)cccc3n2)CC1
InChIInChI=1S/C17H21N3O3/c1-12-4-3-5-15-18-14(10-16(21)20(12)15)11-19-8-6-13(7-9-19)17(22)23-2/h3-5,10,13H,6-9,11H2,1-2H3/p+1
InChIKeyRHEMJTPIVKJGDI-UHFFFAOYSA-O
MW316.38 g/mol
LogP-0.03
Rot. Bonds3

About methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate

methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 8555322) has the molecular formula C17H22N3O3+ and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID8555322
Molecular FormulaC17H22N3O3+
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Namemethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](Cc2cc(=O)n3c(C)cccc3n2)CC1
InChIInChI=1S/C17H21N3O3/c1-12-4-3-5-15-18-14(10-16(21)20(12)15)11-19-8-6-13(7-9-19)17(22)23-2/h3-5,10,13H,6-9,11H2,1-2H3/p+1
InChIKeyRHEMJTPIVKJGDI-UHFFFAOYSA-O
XLogP-0.03
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate (CID 8555322) is methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](Cc2cc(=O)n3c(C)cccc3n2)CC1.
What is the InChIKey of methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is RHEMJTPIVKJGDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O3/c1-12-4-3-5-15-18-14(10-16(21)20(12)15)11-19-8-6-13(7-9-19)17(22)23-2/h3-5,10,13H,6-9,11H2,1-2H3/p+1.
What are the key properties of methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 316.38 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8555322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).