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

C18H28N6O3 — CID 646052

IUPAC1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide
SMILESCCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H28N6O3/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/h12H,3-11H2,1-2H3,(H2,19,25)(H,21,26,27)
InChIKeyFWTCNTXXDMLIAA-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.71
Rot. Bonds7

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

1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide (PubChem CID 646052) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide
PubChem CID646052
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide
SMILESCCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H28N6O3/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/h12H,3-11H2,1-2H3,(H2,19,25)(H,21,26,27)
InChIKeyFWTCNTXXDMLIAA-UHFFFAOYSA-N
XLogP0.71
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.71
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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Frequently Asked Questions

What is the IUPAC name of 1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide (CID 646052) is 1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide is CCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide?
The InChIKey is FWTCNTXXDMLIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3/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/h12H,3-11H2,1-2H3,(H2,19,25)(H,21,26,27).
What are the key properties of 1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide?
1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperidine-4-carboxamide is sourced from PubChem (CID 646052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).