7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione

C20H33N5O2 — CID 3241736

IUPAC7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione
SMILESCCCCCCn1c(CN2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H33N5O2/c1-5-6-7-8-12-25-16(14-24-11-9-10-15(2)13-24)21-18-17(25)19(26)23(4)20(27)22(18)3/h15H,5-14H2,1-4H3
InChIKeyWOGCGPSNIMIINF-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.25
Rot. Bonds7

About 7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione

7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione (PubChem CID 3241736) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione
PubChem CID3241736
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione
SMILESCCCCCCn1c(CN2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H33N5O2/c1-5-6-7-8-12-25-16(14-24-11-9-10-15(2)13-24)21-18-17(25)19(26)23(4)20(27)22(18)3/h15H,5-14H2,1-4H3
InChIKeyWOGCGPSNIMIINF-UHFFFAOYSA-N
XLogP2.25
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
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 7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione (CID 3241736) is 7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione is CCCCCCn1c(CN2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione?
The InChIKey is WOGCGPSNIMIINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-5-6-7-8-12-25-16(14-24-11-9-10-15(2)13-24)21-18-17(25)19(26)23(4)20(27)22(18)3/h15H,5-14H2,1-4H3.
What are the key properties of 7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione?
7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione has a molecular weight of 375.52 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 3241736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).