ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate

C18H29N6O5+ — CID 74740317

IUPACethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=[N+](CCOC)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C18H29N6O5/c1-5-29-18(27)23-8-6-22(7-9-23)12-13-19-15-14(24(13)10-11-28-4)16(25)21(3)17(26)20(15)2/h14H,5-12H2,1-4H3/q+1
InChIKeyLOKXIWWPEDUPKP-UHFFFAOYSA-N
MW409.47 g/mol
LogP-0.88
Rot. Bonds6

About ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate (PubChem CID 74740317) has the molecular formula C18H29N6O5+ and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
PubChem CID74740317
Molecular FormulaC18H29N6O5+
Molecular Weight409.47 g/mol
Exact Mass409.22
IUPAC Nameethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=[N+](CCOC)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C18H29N6O5/c1-5-29-18(27)23-8-6-22(7-9-23)12-13-19-15-14(24(13)10-11-28-4)16(25)21(3)17(26)20(15)2/h14H,5-12H2,1-4H3/q+1
InChIKeyLOKXIWWPEDUPKP-UHFFFAOYSA-N
XLogP-0.88
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
ethyl 4-[[7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 73281549
Ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281550
Ethyl 4-[[3-methyl-2,6-dioxo-7-(3-oxobutan-2-yl)-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281664
Ethyl 4-[[3-methyl-2,6-dioxo-7-(2-oxopropyl)-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282217
Ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282226
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
2-[3-Methyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 73282370
Ethyl 4-[[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282381
Ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73284487
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate (CID 74740317) is ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC2=[N+](CCOC)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1.
What is the InChIKey of ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The InChIKey is LOKXIWWPEDUPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N6O5/c1-5-29-18(27)23-8-6-22(7-9-23)12-13-19-15-14(24(13)10-11-28-4)16(25)21(3)17(26)20(15)2/h14H,5-12H2,1-4H3/q+1.
What are the key properties of ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate has a molecular weight of 409.47 g/mol, XLogP of -0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 74740317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).