3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione

C17H29N5O2 — CID 78210709

IUPAC3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CCN1C(N2CCCC(C)C2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H29N5O2/c1-11(2)7-9-22-13-14(20(4)17(24)19-15(13)23)18-16(22)21-8-5-6-12(3)10-21/h11-14H,5-10H2,1-4H3,(H,19,23,24)
InChIKeyMHYZGHUYSKHTSQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.31
Rot. Bonds3

About 3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione

3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 78210709) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
PubChem CID78210709
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CCN1C(N2CCCC(C)C2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H29N5O2/c1-11(2)7-9-22-13-14(20(4)17(24)19-15(13)23)18-16(22)21-8-5-6-12(3)10-21/h11-14H,5-10H2,1-4H3,(H,19,23,24)
InChIKeyMHYZGHUYSKHTSQ-UHFFFAOYSA-N
XLogP1.31
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione (CID 78210709) is 3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione is CC(C)CCN1C(N2CCCC(C)C2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is MHYZGHUYSKHTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-11(2)7-9-22-13-14(20(4)17(24)19-15(13)23)18-16(22)21-8-5-6-12(3)10-21/h11-14H,5-10H2,1-4H3,(H,19,23,24).
What are the key properties of 3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 335.45 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78210709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).