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

C21H34N7O5+ — CID 74740373

IUPACethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=[N+](CCN3CCOCC3)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C21H34N7O5/c1-4-33-21(31)27-8-5-26(6-9-27)15-16-22-18-17(19(29)24(3)20(30)23(18)2)28(16)10-7-25-11-13-32-14-12-25/h17H,4-15H2,1-3H3/q+1
InChIKeyXHQFVJSZPQOBIX-UHFFFAOYSA-N
MW464.55 g/mol
LogP-1.19
Rot. Bonds6

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

ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate (PubChem CID 74740373) has the molecular formula C21H34N7O5+ and a molecular weight of 464.55 g/mol. Its IUPAC name is ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
PubChem CID74740373
Molecular FormulaC21H34N7O5+
Molecular Weight464.55 g/mol
Exact Mass464.26
IUPAC Nameethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=[N+](CCN3CCOCC3)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C21H34N7O5/c1-4-33-21(31)27-8-5-26(6-9-27)15-16-22-18-17(19(29)24(3)20(30)23(18)2)28(16)10-7-25-11-13-32-14-12-25/h17H,4-15H2,1-3H3/q+1
InChIKeyXHQFVJSZPQOBIX-UHFFFAOYSA-N
XLogP-1.19
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-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
9-Cyclohexyl-1-methyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276752
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
3,4,9-Trimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73284017
3,9-Dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329038
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415430
8-[(2,6-Dimethylmorpholin-4-yl)methyl]-3-methyl-7-(2-morpholin-4-ylethyl)-4,5-dihydropurine-2,6-dione
CID 74443574
ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443846
methyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443931
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 74473444

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate (CID 74740373) is ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC2=[N+](CCN3CCOCC3)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1.
What is the InChIKey of ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The InChIKey is XHQFVJSZPQOBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N7O5/c1-4-33-21(31)27-8-5-26(6-9-27)15-16-22-18-17(19(29)24(3)20(30)23(18)2)28(16)10-7-25-11-13-32-14-12-25/h17H,4-15H2,1-3H3/q+1.
What are the key properties of ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate has a molecular weight of 464.55 g/mol, XLogP of -1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 74740373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).