1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide

C14H19N6O3+ — CID 73282361

IUPAC1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide
SMILESCN1C(=O)C2=NC(CN3CCC(C(N)=O)CC3)=NC2=[N+](C)C1=O
InChIInChI=1S/C14H18N6O3/c1-18-12-10(13(22)19(2)14(18)23)16-9(17-12)7-20-5-3-8(4-6-20)11(15)21/h8H,3-7H2,1-2H3,(H-,15,21)/p+1
InChIKeyFDBIBRBWULDOBB-UHFFFAOYSA-O
MW319.35 g/mol
LogP-1.33
Rot. Bonds3

About 1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide

1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide (PubChem CID 73282361) has the molecular formula C14H19N6O3+ and a molecular weight of 319.35 g/mol. Its IUPAC name is 1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide
PubChem CID73282361
Molecular FormulaC14H19N6O3+
Molecular Weight319.35 g/mol
Exact Mass319.15
IUPAC Name1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide
SMILESCN1C(=O)C2=NC(CN3CCC(C(N)=O)CC3)=NC2=[N+](C)C1=O
InChIInChI=1S/C14H18N6O3/c1-18-12-10(13(22)19(2)14(18)23)16-9(17-12)7-20-5-3-8(4-6-20)11(15)21/h8H,3-7H2,1-2H3,(H-,15,21)/p+1
InChIKeyFDBIBRBWULDOBB-UHFFFAOYSA-O
XLogP-1.33
TPSA111.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
CID 118467449
1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 73282321
8-[(3,5-Dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
CID 73282870
1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 74443562
1,3-Dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione
CID 78175645
2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide
CID 78200604
1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
CID 78202146
2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 78203332
1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
CID 78204399
1,3-Dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione
CID 78206285
1,3-Dimethyl-8-[(4-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione
CID 78210769
1,3-Dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione
CID 78210772

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide (CID 73282361) is 1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide is CN1C(=O)C2=NC(CN3CCC(C(N)=O)CC3)=NC2=[N+](C)C1=O.
What is the InChIKey of 1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide?
The InChIKey is FDBIBRBWULDOBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N6O3/c1-18-12-10(13(22)19(2)14(18)23)16-9(17-12)7-20-5-3-8(4-6-20)11(15)21/h8H,3-7H2,1-2H3,(H-,15,21)/p+1.
What are the key properties of 1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide?
1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide has a molecular weight of 319.35 g/mol, XLogP of -1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 73282361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).