1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione

C17H28N5O2+ — CID 5043637

IUPAC1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione
SMILESCCCn1c(C[NH+]2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H27N5O2/c1-5-8-22-13(11-21-9-6-7-12(2)10-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3/p+1
InChIKeyMKXQSMPHIGILFR-UHFFFAOYSA-O
MW334.44 g/mol
LogP-0.34
Rot. Bonds4

About 1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione

1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione (PubChem CID 5043637) has the molecular formula C17H28N5O2+ and a molecular weight of 334.44 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione
PubChem CID5043637
Molecular FormulaC17H28N5O2+
Molecular Weight334.44 g/mol
Exact Mass334.22
IUPAC Name1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione
SMILESCCCn1c(C[NH+]2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H27N5O2/c1-5-8-22-13(11-21-9-6-7-12(2)10-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3/p+1
InChIKeyMKXQSMPHIGILFR-UHFFFAOYSA-O
XLogP-0.34
TPSA66.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione with MolForge

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Related Compounds

7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione
CID 7011770
7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7366490
7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7008506
8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione
CID 7006050
8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 7011947
8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220599
1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
CID 7010809
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione
CID 7011665
7-butyl-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
CID 7006328
8-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220605
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 4160515
7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 3562666

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione (CID 5043637) is 1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione is CCCn1c(C[NH+]2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione?
The InChIKey is MKXQSMPHIGILFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27N5O2/c1-5-8-22-13(11-21-9-6-7-12(2)10-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3/p+1.
What are the key properties of 1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione?
1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione has a molecular weight of 334.44 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione is sourced from PubChem (CID 5043637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).