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

C17H27N6O4+ — CID 74443569

IUPAC1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
SMILESCOCC[N+]1=C(CN2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H26N6O4/c1-20-15-13(16(25)21(2)17(20)26)23(8-9-27-3)12(19-15)10-22-6-4-11(5-7-22)14(18)24/h11,13H,4-10H2,1-3H3,(H-,18,24)/p+1
InChIKeyWLFZLGMDUOVQRM-UHFFFAOYSA-O
MW379.44 g/mol
LogP-1.45
Rot. Bonds6

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

1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide (PubChem CID 74443569) has the molecular formula C17H27N6O4+ and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
PubChem CID74443569
Molecular FormulaC17H27N6O4+
Molecular Weight379.44 g/mol
Exact Mass379.21
IUPAC Name1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
SMILESCOCC[N+]1=C(CN2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H26N6O4/c1-20-15-13(16(25)21(2)17(20)26)23(8-9-27-3)12(19-15)10-22-6-4-11(5-7-22)14(18)24/h11,13H,4-10H2,1-3H3,(H-,18,24)/p+1
InChIKeyWLFZLGMDUOVQRM-UHFFFAOYSA-O
XLogP-1.45
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 75355206
1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 73282321
1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 74443562
methyl 2-[1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443564
methyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443827
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472413
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 74473444
7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74474027
7-(2-methoxyethyl)-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74476843
7-(2-methoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74479117
7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74483300
1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione
CID 74483313

Frequently Asked Questions

What is the IUPAC name of 1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide (CID 74443569) is 1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide is COCC[N+]1=C(CN2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
The InChIKey is WLFZLGMDUOVQRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N6O4/c1-20-15-13(16(25)21(2)17(20)26)23(8-9-27-3)12(19-15)10-22-6-4-11(5-7-22)14(18)24/h11,13H,4-10H2,1-3H3,(H-,18,24)/p+1.
What are the key properties of 1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide has a molecular weight of 379.44 g/mol, XLogP of -1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 74443569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).