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

C19H29N6O6+ — CID 74742701

IUPACethyl 4-[[7-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)C[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H29N6O6/c1-5-30-14(26)12-25-13(11-23-7-9-24(10-8-23)19(29)31-6-2)20-16-15(25)17(27)22(4)18(28)21(16)3/h15H,5-12H2,1-4H3/q+1
InChIKeyVSOWDQNBSALOAC-UHFFFAOYSA-N
MW437.48 g/mol
LogP-0.96
Rot. Bonds6

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

ethyl 4-[[7-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate (PubChem CID 74742701) has the molecular formula C19H29N6O6+ and a molecular weight of 437.48 g/mol. Its IUPAC name is ethyl 4-[[7-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[7-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
PubChem CID74742701
Molecular FormulaC19H29N6O6+
Molecular Weight437.48 g/mol
Exact Mass437.21
IUPAC Nameethyl 4-[[7-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)C[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H29N6O6/c1-5-30-14(26)12-25-13(11-23-7-9-24(10-8-23)19(29)31-6-2)20-16-15(25)17(27)22(4)18(28)21(16)3/h15H,5-12H2,1-4H3/q+1
InChIKeyVSOWDQNBSALOAC-UHFFFAOYSA-N
XLogP-0.96
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[7-(2-ethoxy-2-oxoethyl)-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-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281550
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
Ethyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327363
Ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327369
Methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327410

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[7-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate (CID 74742701) is ethyl 4-[[7-(2-ethoxy-2-oxoethyl)-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-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[7-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate is CCOC(=O)C[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of ethyl 4-[[7-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The InChIKey is VSOWDQNBSALOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N6O6/c1-5-30-14(26)12-25-13(11-23-7-9-24(10-8-23)19(29)31-6-2)20-16-15(25)17(27)22(4)18(28)21(16)3/h15H,5-12H2,1-4H3/q+1.
What are the key properties of ethyl 4-[[7-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[7-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate has a molecular weight of 437.48 g/mol, XLogP of -0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 74742701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).