1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione

C16H24N5O3+ — CID 73280405

IUPAC1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)C[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H24N5O3/c1-11(22)9-21-12(10-20-7-5-4-6-8-20)17-14-13(21)15(23)19(3)16(24)18(14)2/h13H,4-10H2,1-3H3/q+1
InChIKeyJGKJQQULNSKUKI-UHFFFAOYSA-N
MW334.40 g/mol
LogP-0.22
Rot. Bonds4

About 1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione

1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 73280405) has the molecular formula C16H24N5O3+ and a molecular weight of 334.40 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
PubChem CID73280405
Molecular FormulaC16H24N5O3+
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC Name1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)C[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H24N5O3/c1-11(22)9-21-12(10-20-7-5-4-6-8-20)17-14-13(21)15(23)19(3)16(24)18(14)2/h13H,4-10H2,1-3H3/q+1
InChIKeyJGKJQQULNSKUKI-UHFFFAOYSA-N
XLogP-0.22
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75355061
1-(4,4-Dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione
CID 58172405
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
8-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 145089580
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
3-[(5S)-5-(dimethylamino)hexyl]-1,9-dimethyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 9969069
9-butyl-1,3-dipropyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 60167500
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione (CID 73280405) is 1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione is CC(=O)C[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is JGKJQQULNSKUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O3/c1-11(22)9-21-12(10-20-7-5-4-6-8-20)17-14-13(21)15(23)19(3)16(24)18(14)2/h13H,4-10H2,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 334.40 g/mol, XLogP of -0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73280405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).