3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid

C14H21N5O4 — CID 73257365

IUPAC3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCC1)N2CCC(=O)O
InChIInChI=1S/C14H21N5O4/c1-17-11-10(12(22)16-14(17)23)19(8-5-9(20)21)13(15-11)18-6-3-2-4-7-18/h10-11H,2-8H2,1H3,(H,20,21)(H,16,22,23)
InChIKeyOHKJOJYAIOBIQQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.51
Rot. Bonds3

About 3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid

3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid (PubChem CID 73257365) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid
PubChem CID73257365
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCC1)N2CCC(=O)O
InChIInChI=1S/C14H21N5O4/c1-17-11-10(12(22)16-14(17)23)19(8-5-9(20)21)13(15-11)18-6-3-2-4-7-18/h10-11H,2-8H2,1H3,(H,20,21)(H,16,22,23)
InChIKeyOHKJOJYAIOBIQQ-UHFFFAOYSA-N
XLogP-0.51
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
CID 118471787
4-[4-(3-Methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid
CID 45024292
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 53237793
2-(3-Methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid
CID 73257363
2-[4-(7-Hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282258
2-[4-(7-Butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282327
Methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73284492
Methyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327362
Methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327365
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
8-(4-Ethylpiperazin-1-yl)-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 73328328

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid?
The IUPAC name of 3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid (CID 73257365) is 3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid.
What is the SMILES notation for 3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid?
The canonical SMILES for 3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid is CN1C(=O)NC(=O)C2C1N=C(N1CCCCC1)N2CCC(=O)O.
What is the InChIKey of 3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid?
The InChIKey is OHKJOJYAIOBIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-17-11-10(12(22)16-14(17)23)19(8-5-9(20)21)13(15-11)18-6-3-2-4-7-18/h10-11H,2-8H2,1H3,(H,20,21)(H,16,22,23).
What are the key properties of 3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid?
3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid has a molecular weight of 323.35 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid is sourced from PubChem (CID 73257365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).