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

C17H28N5O2+ — CID 74483313

IUPAC1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione
SMILESCCC[N+]1=C(CN2CCC(C)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H28N5O2/c1-5-8-22-13(11-21-9-6-12(2)7-10-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12,14H,5-11H2,1-4H3/q+1
InChIKeySCSRIWYNEZZGIK-UHFFFAOYSA-N
MW334.44 g/mol
LogP0.84
Rot. Bonds4

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

1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione (PubChem CID 74483313) has the molecular formula C17H28N5O2+ and a molecular weight of 334.44 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione
PubChem CID74483313
Molecular FormulaC17H28N5O2+
Molecular Weight334.44 g/mol
Exact Mass334.22
IUPAC Name1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione
SMILESCCC[N+]1=C(CN2CCC(C)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H28N5O2/c1-5-8-22-13(11-21-9-6-12(2)7-10-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12,14H,5-11H2,1-4H3/q+1
InChIKeySCSRIWYNEZZGIK-UHFFFAOYSA-N
XLogP0.84
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1,3-Dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 91531086
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-8-(piperidine-1-carbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592075
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 1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione (CID 74483313) is 1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione is CCC[N+]1=C(CN2CCC(C)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione?
The InChIKey is SCSRIWYNEZZGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O2/c1-5-8-22-13(11-21-9-6-12(2)7-10-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12,14H,5-11H2,1-4H3/q+1.
What are the key properties of 1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione has a molecular weight of 334.44 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-propyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74483313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).