8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C18H30N5O3+ — CID 74443558

IUPAC8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC1CC(C)CN(CC2=[N+](CCCO)C3C(=O)N(C)C(=O)N(C)C3=N2)C1
InChIInChI=1S/C18H30N5O3/c1-12-8-13(2)10-22(9-12)11-14-19-16-15(23(14)6-5-7-24)17(25)21(4)18(26)20(16)3/h12-13,15,24H,5-11H2,1-4H3/q+1
InChIKeyHPGAMPCQFCXROG-UHFFFAOYSA-N
MW364.47 g/mol
LogP0.06
Rot. Bonds5

About 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74443558) has the molecular formula C18H30N5O3+ and a molecular weight of 364.47 g/mol. Its IUPAC name is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74443558
Molecular FormulaC18H30N5O3+
Molecular Weight364.47 g/mol
Exact Mass364.23
IUPAC Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC1CC(C)CN(CC2=[N+](CCCO)C3C(=O)N(C)C(=O)N(C)C3=N2)C1
InChIInChI=1S/C18H30N5O3/c1-12-8-13(2)10-22(9-12)11-14-19-16-15(23(14)6-5-7-24)17(25)21(4)18(26)20(16)3/h12-13,15,24H,5-11H2,1-4H3/q+1
InChIKeyHPGAMPCQFCXROG-UHFFFAOYSA-N
XLogP0.06
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

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-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
1-(3-Hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73393970
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-pentyl-5H-purin-7-ium-2,6-dione
CID 73721723
2-[8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415432
7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443556
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 74443576
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione
CID 74443578
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443585
7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74443587
1,3-dimethyl-7-(3-methylbutyl)-8-[(2-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443922

Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74443558) is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CC1CC(C)CN(CC2=[N+](CCCO)C3C(=O)N(C)C(=O)N(C)C3=N2)C1.
What is the InChIKey of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is HPGAMPCQFCXROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N5O3/c1-12-8-13(2)10-22(9-12)11-14-19-16-15(23(14)6-5-7-24)17(25)21(4)18(26)20(16)3/h12-13,15,24H,5-11H2,1-4H3/q+1.
What are the key properties of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 364.47 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74443558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).