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

C18H24N3O3+ — CID 9319774

IUPACethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2cc(=O)n3c(C)cccc3n2)CC1
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)14-7-9-20(10-8-14)12-15-11-17(22)21-13(2)5-4-6-16(21)19-15/h4-6,11,14H,3,7-10,12H2,1-2H3/p+1
InChIKeyABAUFQIRVHFFCI-UHFFFAOYSA-O
MW330.41 g/mol
LogP0.36
Rot. Bonds4

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

ethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 9319774) has the molecular formula C18H24N3O3+ and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID9319774
Molecular FormulaC18H24N3O3+
Molecular Weight330.41 g/mol
Exact Mass330.18
IUPAC Nameethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2cc(=O)n3c(C)cccc3n2)CC1
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)14-7-9-20(10-8-14)12-15-11-17(22)21-13(2)5-4-6-16(21)19-15/h4-6,11,14H,3,7-10,12H2,1-2H3/p+1
InChIKeyABAUFQIRVHFFCI-UHFFFAOYSA-O
XLogP0.36
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 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 ethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate (CID 9319774) is ethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2cc(=O)n3c(C)cccc3n2)CC1.
What is the InChIKey of ethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is ABAUFQIRVHFFCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O3/c1-3-24-18(23)14-7-9-20(10-8-14)12-15-11-17(22)21-13(2)5-4-6-16(21)19-15/h4-6,11,14H,3,7-10,12H2,1-2H3/p+1.
What are the key properties of ethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 9319774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).