3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

C18H30N6O3 — CID 77115473

IUPAC3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(N2CCN(C(=O)CC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H30N6O3/c1-4-6-7-8-24-14-15(21(3)18(27)20-16(14)26)19-17(24)23-11-9-22(10-12-23)13(25)5-2/h14-15H,4-12H2,1-3H3,(H,20,26,27)
InChIKeyQFJKUFYIYHESJU-UHFFFAOYSA-N
MW378.48 g/mol
LogP0.28
Rot. Bonds5

About 3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 77115473) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
PubChem CID77115473
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Name3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(N2CCN(C(=O)CC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H30N6O3/c1-4-6-7-8-24-14-15(21(3)18(27)20-16(14)26)19-17(24)23-11-9-22(10-12-23)13(25)5-2/h14-15H,4-12H2,1-3H3,(H,20,26,27)
InChIKeyQFJKUFYIYHESJU-UHFFFAOYSA-N
XLogP0.28
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
8-[4-(2,2-Difluoroethyl)piperazin-1-yl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 133569139
1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(2-methylbutyl)acetamide
CID 54760769
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-methylacetamide
CID 59121523
1,3-Dimethyl-7-[3-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-2-oxopropyl]-4,5-dihydropurine-2,6-dione
CID 68047887
7-cyclohexyl-1,3,4-trimethyl-8-piperazin-1-yl-5H-purine-2,6-dione
CID 70129820
4-Amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
CID 118467449
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (CID 77115473) is 3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is CCCCCN1C(N2CCN(C(=O)CC)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is QFJKUFYIYHESJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-4-6-7-8-24-14-15(21(3)18(27)20-16(14)26)19-17(24)23-11-9-22(10-12-23)13(25)5-2/h14-15H,4-12H2,1-3H3,(H,20,26,27).
What are the key properties of 3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 378.48 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-pentyl-8-(4-propanoylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 77115473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).