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

C16H24N7O4+ — CID 73282321

IUPAC1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
SMILESCN1C(=O)C2C(=NC(CN3CCC(C(N)=O)CC3)=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C16H23N7O4/c1-20-14-12(15(26)21(2)16(20)27)23(7-10(17)24)11(19-14)8-22-5-3-9(4-6-22)13(18)25/h9,12H,3-8H2,1-2H3,(H3-,17,18,24,25)/p+1
InChIKeySNOCKULENYERBC-UHFFFAOYSA-O
MW378.41 g/mol
LogP-2.62
Rot. Bonds5

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

1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide (PubChem CID 73282321) has the molecular formula C16H24N7O4+ and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
PubChem CID73282321
Molecular FormulaC16H24N7O4+
Molecular Weight378.41 g/mol
Exact Mass378.19
IUPAC Name1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
SMILESCN1C(=O)C2C(=NC(CN3CCC(C(N)=O)CC3)=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C16H23N7O4/c1-20-14-12(15(26)21(2)16(20)27)23(7-10(17)24)11(19-14)8-22-5-3-9(4-6-22)13(18)25/h9,12H,3-8H2,1-2H3,(H3-,17,18,24,25)/p+1
InChIKeySNOCKULENYERBC-UHFFFAOYSA-O
XLogP-2.62
TPSA145.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 5-2.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-(3-Methylbutyl)-8-[(4-methylpiperazin-1-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46999670
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
1,3-dimethyl-7-(2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157699
7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73280264
1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 73280405
1-[(1,3-Dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide
CID 73282361
1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 73327312
1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione
CID 73327313
3-Methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 73327766
3-Methyl-8-(4-methylpiperidin-1-yl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 73327783
3-Methyl-8-(3-methylpiperidin-1-yl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 73327804
3-Methyl-8-(3-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 73327805

Frequently Asked Questions

What is the IUPAC name of 1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide (CID 73282321) is 1-[[7-(2-amino-2-oxoethyl)-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-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide is CN1C(=O)C2C(=NC(CN3CCC(C(N)=O)CC3)=[N+]2CC(N)=O)N(C)C1=O.
What is the InChIKey of 1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
The InChIKey is SNOCKULENYERBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N7O4/c1-20-14-12(15(26)21(2)16(20)27)23(7-10(17)24)11(19-14)8-22-5-3-9(4-6-22)13(18)25/h9,12H,3-8H2,1-2H3,(H3-,17,18,24,25)/p+1.
What are the key properties of 1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide has a molecular weight of 378.41 g/mol, XLogP of -2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 73282321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).