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

C18H29N5O2 — CID 3622090

IUPAC1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(CN2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H29N5O2/c1-12(2)9-23-14(11-22-8-6-7-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3
InChIKeyLPDSMXPXEHVQQK-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.32
Rot. Bonds4

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

1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 3622090) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione
PubChem CID3622090
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(CN2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H29N5O2/c1-12(2)9-23-14(11-22-8-6-7-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3
InChIKeyLPDSMXPXEHVQQK-UHFFFAOYSA-N
XLogP1.32
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione (CID 3622090) is 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(CN2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is LPDSMXPXEHVQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-12(2)9-23-14(11-22-8-6-7-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3.
What are the key properties of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione?
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 347.46 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 3622090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).