8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione

C18H29N5O2 — CID 2990652

IUPAC8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H29N5O2/c1-5-10-23-14(12-22-11-8-7-9-13(22)6-2)19-16-15(23)17(24)21(4)18(25)20(16)3/h13H,5-12H2,1-4H3
InChIKeyBGFCKDLADBBWJI-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.61
Rot. Bonds5

About 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione

8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione (PubChem CID 2990652) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
PubChem CID2990652
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H29N5O2/c1-5-10-23-14(12-22-11-8-7-9-13(22)6-2)19-16-15(23)17(24)21(4)18(25)20(16)3/h13H,5-12H2,1-4H3
InChIKeyBGFCKDLADBBWJI-UHFFFAOYSA-N
XLogP1.61
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione (CID 2990652) is 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione is CCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The InChIKey is BGFCKDLADBBWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-5-10-23-14(12-22-11-8-7-9-13(22)6-2)19-16-15(23)17(24)21(4)18(25)20(16)3/h13H,5-12H2,1-4H3.
What are the key properties of 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione has a molecular weight of 347.46 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 2990652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).