ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate

C16H23N4O3+ — CID 142876855

IUPACethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2c[n+]3c(c(=O)[nH]2)N(C)CC=C3)CC1
InChIInChI=1S/C16H22N4O3/c1-3-23-16(22)19-9-5-12(6-10-19)13-11-20-8-4-7-18(2)15(20)14(21)17-13/h4,8,11-12H,3,5-7,9-10H2,1-2H3/p+1
InChIKeyNFZSBERURDWNMB-UHFFFAOYSA-O
MW319.38 g/mol
LogP0.92
Rot. Bonds2

About ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate

ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate (PubChem CID 142876855) has the molecular formula C16H23N4O3+ and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate
PubChem CID142876855
Molecular FormulaC16H23N4O3+
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Nameethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2c[n+]3c(c(=O)[nH]2)N(C)CC=C3)CC1
InChIInChI=1S/C16H22N4O3/c1-3-23-16(22)19-9-5-12(6-10-19)13-11-20-8-4-7-18(2)15(20)14(21)17-13/h4,8,11-12H,3,5-7,9-10H2,1-2H3/p+1
InChIKeyNFZSBERURDWNMB-UHFFFAOYSA-O
XLogP0.92
TPSA69.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate (CID 142876855) is ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(c2c[n+]3c(c(=O)[nH]2)N(C)CC=C3)CC1.
What is the InChIKey of ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate?
The InChIKey is NFZSBERURDWNMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O3/c1-3-23-16(22)19-9-5-12(6-10-19)13-11-20-8-4-7-18(2)15(20)14(21)17-13/h4,8,11-12H,3,5-7,9-10H2,1-2H3/p+1.
What are the key properties of ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate?
ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methyl-9-oxo-2,8-dihydropyrazino[1,2-a]pyrimidin-5-ium-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 142876855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).