1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide

C18H30N6O3 — CID 78201474

IUPAC1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide
SMILESCCCCCCN1C(N2CCC(C(N)=O)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H30N6O3/c1-3-4-5-6-9-24-13-15(22(2)18(27)21-16(13)26)20-17(24)23-10-7-12(8-11-23)14(19)25/h12-13,15H,3-11H2,1-2H3,(H2,19,25)(H,21,26,27)
InChIKeyGYPXKSJAKNYRPF-UHFFFAOYSA-N
MW378.48 g/mol
LogP0.31
Rot. Bonds6

About 1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide

1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide (PubChem CID 78201474) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide
PubChem CID78201474
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Name1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide
SMILESCCCCCCN1C(N2CCC(C(N)=O)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H30N6O3/c1-3-4-5-6-9-24-13-15(22(2)18(27)21-16(13)26)20-17(24)23-10-7-12(8-11-23)14(19)25/h12-13,15H,3-11H2,1-2H3,(H2,19,25)(H,21,26,27)
InChIKeyGYPXKSJAKNYRPF-UHFFFAOYSA-N
XLogP0.31
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide 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-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 75355206
7-cyclohexyl-1,3,4-trimethyl-8-piperazin-1-yl-5H-purine-2,6-dione
CID 70129820
2-(4-Butylpiperidin-1-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 70828863
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine
CID 162053274
8-(3-aminopiperidin-1-yl)-7-cyclohexyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174454801
8-(3-aminopiperidin-1-yl)-7-cyclopropyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174454813
8-(3-aminopiperidin-1-yl)-7-cyclopentyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174466931
3-[(5S)-5-(dimethylamino)hexyl]-1,9-dimethyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 9969069
7-Dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
8-(1-Acetylpiperidin-4-yl)-2-(diethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46990243
N-hexyl-2-(4-methyl-1-piperazinyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide trifluoroacetate
CID 46990956
N-[4-(dimethylamino)cyclohexyl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide
CID 53237792

Frequently Asked Questions

What is the IUPAC name of 1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide (CID 78201474) is 1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide is CCCCCCN1C(N2CCC(C(N)=O)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide?
The InChIKey is GYPXKSJAKNYRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-3-4-5-6-9-24-13-15(22(2)18(27)21-16(13)26)20-17(24)23-10-7-12(8-11-23)14(19)25/h12-13,15H,3-11H2,1-2H3,(H2,19,25)(H,21,26,27).
What are the key properties of 1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide?
1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide is sourced from PubChem (CID 78201474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).