2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide

C14H22N7O3+ — CID 73327618

IUPAC2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCCC3)N2CC(=O)NN)N(C)C1=O
InChIInChI=1S/C14H21N7O3/c1-18-11-10(12(23)19(2)14(18)24)21(8-9(22)17-15)13(16-11)20-6-4-3-5-7-20/h10H,3-8,15H2,1-2H3/p+1
InChIKeyZHXQYUHTQGCCKU-UHFFFAOYSA-O
MW336.38 g/mol
LogP-1.86
Rot. Bonds2

About 2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide

2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide (PubChem CID 73327618) has the molecular formula C14H22N7O3+ and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide
PubChem CID73327618
Molecular FormulaC14H22N7O3+
Molecular Weight336.38 g/mol
Exact Mass336.18
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCCC3)N2CC(=O)NN)N(C)C1=O
InChIInChI=1S/C14H21N7O3/c1-18-11-10(12(23)19(2)14(18)24)21(8-9(22)17-15)13(16-11)20-6-4-3-5-7-20/h10H,3-8,15H2,1-2H3/p+1
InChIKeyZHXQYUHTQGCCKU-UHFFFAOYSA-O
XLogP-1.86
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetohydrazide
CID 71651412
1,3-dimethyl-7-(2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157699
7-ethyl-1,3-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione
CID 73263291
2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide
CID 73327619
1,3-dimethyl-7-pentyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74482307
7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74483287
3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 74536852
2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74549143
2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74580994
2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74686230
7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74688808
2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide
CID 74710474

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide (CID 73327618) is 2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide is CN1C(=O)C2C(=NC(=[N+]3CCCCC3)N2CC(=O)NN)N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide?
The InChIKey is ZHXQYUHTQGCCKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N7O3/c1-18-11-10(12(23)19(2)14(18)24)21(8-9(22)17-15)13(16-11)20-6-4-3-5-7-20/h10H,3-8,15H2,1-2H3/p+1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide?
2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide has a molecular weight of 336.38 g/mol, XLogP of -1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide is sourced from PubChem (CID 73327618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).