1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide

C20H32N6O3 — CID 4971466

IUPAC1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide
SMILESCCCCCCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H32N6O3/c1-4-5-6-7-10-26-15(13-25-11-8-14(9-12-25)17(21)27)22-18-16(26)19(28)24(3)20(29)23(18)2/h14H,4-13H2,1-3H3,(H2,21,27)
InChIKeyJHEZQUMZYOLSEE-UHFFFAOYSA-N
MW404.52 g/mol
LogP0.71
Rot. Bonds8

About 1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide

1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide (PubChem CID 4971466) has the molecular formula C20H32N6O3 and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide
PubChem CID4971466
Molecular FormulaC20H32N6O3
Molecular Weight404.52 g/mol
Exact Mass404.25
IUPAC Name1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide
SMILESCCCCCCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H32N6O3/c1-4-5-6-7-10-26-15(13-25-11-8-14(9-12-25)17(21)27)22-18-16(26)19(28)24(3)20(29)23(18)2/h14H,4-13H2,1-3H3,(H2,21,27)
InChIKeyJHEZQUMZYOLSEE-UHFFFAOYSA-N
XLogP0.71
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
8-Cyclopentyltheophylline
CID 1917
8-(Dicyclopropylmethyl)-1,3-dipropylxanthine
CID 131337
8-Cyclohexylcaffeine
CID 225229
Cpfpx
CID 5461879
8-Cyclopentyl-3-(3-fluoro-propyl)-1-propyl-3,7-dihydro-purine-2,6-dione
CID 10041802
((S)-(-)-8-(3-oxocyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione)
CID 60949
8-Cyclobutyltheophylline
CID 97136
7-BU-8-((2-(Dimethylamino)ethyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 663235
7-Butyl-3-methyl-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione
CID 663503
7-Butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 2988541

Frequently Asked Questions

What is the IUPAC name of 1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide (CID 4971466) is 1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide is CCCCCCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide?
The InChIKey is JHEZQUMZYOLSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O3/c1-4-5-6-7-10-26-15(13-25-11-8-14(9-12-25)17(21)27)22-18-16(26)19(28)24(3)20(29)23(18)2/h14H,4-13H2,1-3H3,(H2,21,27).
What are the key properties of 1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide?
1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 0.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-hexyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 4971466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).