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

C21H36N5O2+ — CID 73280264

IUPAC7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCCCCCCC[N+]1=C(CN2CCCC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C21H36N5O2/c1-5-6-7-8-9-13-26-17(15-25-12-10-11-16(2)14-25)22-19-18(26)20(27)24(4)21(28)23(19)3/h16,18H,5-15H2,1-4H3/q+1
InChIKeyZGOXWUYRGVZDEQ-UHFFFAOYSA-N
MW390.55 g/mol
LogP2.40
Rot. Bonds8

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

7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 73280264) has the molecular formula C21H36N5O2+ and a molecular weight of 390.55 g/mol. Its IUPAC name is 7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID73280264
Molecular FormulaC21H36N5O2+
Molecular Weight390.55 g/mol
Exact Mass390.29
IUPAC Name7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCCCCCCC[N+]1=C(CN2CCCC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C21H36N5O2/c1-5-6-7-8-9-13-26-17(15-25-12-10-11-16(2)14-25)22-19-18(26)20(27)24(4)21(28)23(19)3/h16,18H,5-15H2,1-4H3/q+1
InChIKeyZGOXWUYRGVZDEQ-UHFFFAOYSA-N
XLogP2.40
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-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

8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
8-cyclopentyl-1,3-dipropyl-5H-purine-2,6-dione
CID 44820639
5-Butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one
CID 57260845
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-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine
CID 162053274
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
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024

Frequently Asked Questions

What is the IUPAC name of 7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (CID 73280264) is 7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is CCCCCCC[N+]1=C(CN2CCCC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is ZGOXWUYRGVZDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N5O2/c1-5-6-7-8-9-13-26-17(15-25-12-10-11-16(2)14-25)22-19-18(26)20(27)24(4)21(28)23(19)3/h16,18H,5-15H2,1-4H3/q+1.
What are the key properties of 7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 390.55 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73280264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).