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

C20H33N6O3+ — CID 74549833

IUPAC1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
SMILESCC1CCCCN1CC1=[N+](CCN2CCOCC2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C20H33N6O3/c1-15-6-4-5-7-25(15)14-16-21-18-17(19(27)23(3)20(28)22(18)2)26(16)9-8-24-10-12-29-13-11-24/h15,17H,4-14H2,1-3H3/q+1
InChIKeyPEFPYIBWSAIFHJ-UHFFFAOYSA-N
MW405.52 g/mol
LogP-0.09
Rot. Bonds5

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

1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74549833) has the molecular formula C20H33N6O3+ and a molecular weight of 405.52 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
PubChem CID74549833
Molecular FormulaC20H33N6O3+
Molecular Weight405.52 g/mol
Exact Mass405.26
IUPAC Name1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
SMILESCC1CCCCN1CC1=[N+](CCN2CCOCC2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C20H33N6O3/c1-15-6-4-5-7-25(15)14-16-21-18-17(19(27)23(3)20(28)22(18)2)26(16)9-8-24-10-12-29-13-11-24/h15,17H,4-14H2,1-3H3/q+1
InChIKeyPEFPYIBWSAIFHJ-UHFFFAOYSA-N
XLogP-0.09
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
9-Cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276748
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
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione
CID 73283410
8-[(2,6-Dimethylmorpholin-4-yl)methyl]-3-methyl-7-(2-morpholin-4-ylethyl)-4,5-dihydropurine-2,6-dione
CID 74443574
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472413
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 74473444
7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74474027
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74474245
7-(2-methoxyethyl)-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74476843

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione (CID 74549833) is 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione is CC1CCCCN1CC1=[N+](CCN2CCOCC2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is PEFPYIBWSAIFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N6O3/c1-15-6-4-5-7-25(15)14-16-21-18-17(19(27)23(3)20(28)22(18)2)26(16)9-8-24-10-12-29-13-11-24/h15,17H,4-14H2,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 405.52 g/mol, XLogP of -0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74549833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).