1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one

C13H21N5O2 — CID 167160566

IUPAC1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one
SMILESCN1CCC(O)(Cn2cnc3c(c2=O)NCN3C)CC1
InChIInChI=1S/C13H21N5O2/c1-16-5-3-13(20,4-6-16)7-18-9-15-11-10(12(18)19)14-8-17(11)2/h9,14,20H,3-8H2,1-2H3
InChIKeyKODSXNWLVMVSBS-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.48
Rot. Bonds2

About 1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one

1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one (PubChem CID 167160566) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one.

Molecular Properties

Compound Name1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one
PubChem CID167160566
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one
SMILESCN1CCC(O)(Cn2cnc3c(c2=O)NCN3C)CC1
InChIInChI=1S/C13H21N5O2/c1-16-5-3-13(20,4-6-16)7-18-9-15-11-10(12(18)19)14-8-17(11)2/h9,14,20H,3-8H2,1-2H3
InChIKeyKODSXNWLVMVSBS-UHFFFAOYSA-N
XLogP-0.48
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one?
The IUPAC name of 1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one (CID 167160566) is 1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one.
What is the SMILES notation for 1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one?
The canonical SMILES for 1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one is CN1CCC(O)(Cn2cnc3c(c2=O)NCN3C)CC1.
What is the InChIKey of 1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one?
The InChIKey is KODSXNWLVMVSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-16-5-3-13(20,4-6-16)7-18-9-15-11-10(12(18)19)14-8-17(11)2/h9,14,20H,3-8H2,1-2H3.
What are the key properties of 1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one?
1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one has a molecular weight of 279.34 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-9-methyl-7,8-dihydropurin-6-one is sourced from PubChem (CID 167160566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).