1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide

C17H26N6O3 — CID 644514

IUPAC1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide
SMILESCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H26N6O3/c1-3-4-5-8-23-12-14(21(2)17(26)20-15(12)25)19-16(23)22-9-6-11(7-10-22)13(18)24/h11H,3-10H2,1-2H3,(H2,18,24)(H,20,25,26)
InChIKeyUPCMMTATXKGXIR-UHFFFAOYSA-N
MW362.43 g/mol
LogP0.32
Rot. Bonds6

About 1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide

1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide (PubChem CID 644514) has the molecular formula C17H26N6O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide
PubChem CID644514
Molecular FormulaC17H26N6O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide
SMILESCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H26N6O3/c1-3-4-5-8-23-12-14(21(2)17(26)20-15(12)25)19-16(23)22-9-6-11(7-10-22)13(18)24/h11H,3-10H2,1-2H3,(H2,18,24)(H,20,25,26)
InChIKeyUPCMMTATXKGXIR-UHFFFAOYSA-N
XLogP0.32
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Pentifylline
CID 70569
Dpcpx
CID 1329
Isbufylline
CID 65681
8-Cyclopentyltheophylline
CID 1917
8-Cyclohexylcaffeine
CID 225229
3-Methyl-7-propylpurine-2,6-dione
CID 3314397
Cpfpx
CID 5461879
8-Cyclopentyl-3-(3-fluoro-propyl)-1-propyl-3,7-dihydro-purine-2,6-dione
CID 10041802
G100
CID 56998
((S)-(-)-8-(3-oxocyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione)
CID 60949
8-Cyclobutyltheophylline
CID 97136
7-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 70557

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide (CID 644514) is 1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide is CCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide?
The InChIKey is UPCMMTATXKGXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3/c1-3-4-5-8-23-12-14(21(2)17(26)20-15(12)25)19-16(23)22-9-6-11(7-10-22)13(18)24/h11H,3-10H2,1-2H3,(H2,18,24)(H,20,25,26).
What are the key properties of 1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide?
1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperidine-4-carboxamide is sourced from PubChem (CID 644514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).