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

C20H34N5O2+ — CID 74443576

IUPAC8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)CC[N+]1=C(CN2CC(C)CC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C20H34N5O2/c1-13(2)7-8-25-16(12-24-10-14(3)9-15(4)11-24)21-18-17(25)19(26)23(6)20(27)22(18)5/h13-15,17H,7-12H2,1-6H3/q+1
InChIKeyDLORZGAQCQJPFO-UHFFFAOYSA-N
MW376.53 g/mol
LogP1.73
Rot. Bonds5

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

8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74443576) has the molecular formula C20H34N5O2+ and a molecular weight of 376.53 g/mol. Its IUPAC name is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
PubChem CID74443576
Molecular FormulaC20H34N5O2+
Molecular Weight376.53 g/mol
Exact Mass376.27
IUPAC Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)CC[N+]1=C(CN2CC(C)CC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C20H34N5O2/c1-13(2)7-8-25-16(12-24-10-14(3)9-15(4)11-24)21-18-17(25)19(26)23(6)20(27)22(18)5/h13-15,17H,7-12H2,1-6H3/q+1
InChIKeyDLORZGAQCQJPFO-UHFFFAOYSA-N
XLogP1.73
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-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-(4-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 20593838
8-cyclopentyl-1,3-dipropyl-5H-purine-2,6-dione
CID 44820639
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
8-cyclopentyl-1,3-dimethyl-5H-purine-2,6-dione
CID 152743146
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine
CID 162053274
2-Butyl-3-ethyl-9-(piperidine-1-carbonyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170412175
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
8-Cyclohexyl-7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9922110
8-Cyclohexyl-7-(cyclopropylmethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9923006
3-[(5S)-5-(dimethylamino)hexyl]-1,9-dimethyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 9969069

Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione (CID 74443576) is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione is CC(C)CC[N+]1=C(CN2CC(C)CC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is DLORZGAQCQJPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N5O2/c1-13(2)7-8-25-16(12-24-10-14(3)9-15(4)11-24)21-18-17(25)19(26)23(6)20(27)22(18)5/h13-15,17H,7-12H2,1-6H3/q+1.
What are the key properties of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione?
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 376.53 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74443576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).