8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione

C21H35N6O3+ — CID 74473444

IUPAC8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
SMILESCC1CC(C)CN(CC2=[N+](CCN3CCOCC3)C3C(=O)N(C)C(=O)N(C)C3=N2)C1
InChIInChI=1S/C21H35N6O3/c1-15-11-16(2)13-26(12-15)14-17-22-19-18(20(28)24(4)21(29)23(19)3)27(17)6-5-25-7-9-30-10-8-25/h15-16,18H,5-14H2,1-4H3/q+1
InChIKeyYGTBTRGXEOKVTL-UHFFFAOYSA-N
MW419.55 g/mol
LogP0.01
Rot. Bonds5

About 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione

8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74473444) has the molecular formula C21H35N6O3+ and a molecular weight of 419.55 g/mol. Its IUPAC name is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
PubChem CID74473444
Molecular FormulaC21H35N6O3+
Molecular Weight419.55 g/mol
Exact Mass419.28
IUPAC Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
SMILESCC1CC(C)CN(CC2=[N+](CCN3CCOCC3)C3C(=O)N(C)C(=O)N(C)C3=N2)C1
InChIInChI=1S/C21H35N6O3/c1-15-11-16(2)13-26(12-15)14-17-22-19-18(20(28)24(4)21(29)23(19)3)27(17)6-5-25-7-9-30-10-8-25/h15-16,18H,5-14H2,1-4H3/q+1
InChIKeyYGTBTRGXEOKVTL-UHFFFAOYSA-N
XLogP0.01
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-Cyclohexyl-1-methyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276752
9-Cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73279154
7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73280264
1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione
CID 73327313
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-pentyl-5H-purin-7-ium-2,6-dione
CID 73721723
methyl 2-[1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443564
1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 74443569
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
methyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443827
1,3-dimethyl-7-(3-methylbutyl)-8-[(2-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443922
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74472108

Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione (CID 74473444) is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione is CC1CC(C)CN(CC2=[N+](CCN3CCOCC3)C3C(=O)N(C)C(=O)N(C)C3=N2)C1.
What is the InChIKey of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is YGTBTRGXEOKVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N6O3/c1-15-11-16(2)13-26(12-15)14-17-22-19-18(20(28)24(4)21(29)23(19)3)27(17)6-5-25-7-9-30-10-8-25/h15-16,18H,5-14H2,1-4H3/q+1.
What are the key properties of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione?
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 419.55 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74473444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).