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

C18H31N5O4 — CID 73327769

IUPAC7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCC1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC(O)COC(C)C)CC1
InChIInChI=1S/C18H31N5O4/c1-11(2)27-10-13(24)9-23-14-15(21(4)18(26)20-16(14)25)19-17(23)22-7-5-12(3)6-8-22/h11-15,24H,5-10H2,1-4H3,(H,20,25,26)
InChIKeyQWWWTEJLSWJEHQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP0.05
Rot. Bonds5

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

7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 73327769) has the molecular formula C18H31N5O4 and a molecular weight of 381.48 g/mol. Its IUPAC name is 7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
PubChem CID73327769
Molecular FormulaC18H31N5O4
Molecular Weight381.48 g/mol
Exact Mass381.24
IUPAC Name7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCC1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC(O)COC(C)C)CC1
InChIInChI=1S/C18H31N5O4/c1-11(2)27-10-13(24)9-23-14-15(21(4)18(26)20-16(14)25)19-17(23)22-7-5-12(3)6-8-22/h11-15,24H,5-10H2,1-4H3,(H,20,25,26)
InChIKeyQWWWTEJLSWJEHQ-UHFFFAOYSA-N
XLogP0.05
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327275
7-(2-Hydroxyethyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327765
7-(2-Hydroxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327767
7-(2,3-Dihydroxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327768
7-(2-Hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327770
7-(2-Hydroxypropyl)-3-methyl-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327834
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443585
7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78212830
8-(Azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212831
7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78215308
7-(2-Methoxyethyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78296015
1-[7-(2-Ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide
CID 78304625

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione (CID 73327769) is 7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione is CC1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC(O)COC(C)C)CC1.
What is the InChIKey of 7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is QWWWTEJLSWJEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O4/c1-11(2)27-10-13(24)9-23-14-15(21(4)18(26)20-16(14)25)19-17(23)22-7-5-12(3)6-8-22/h11-15,24H,5-10H2,1-4H3,(H,20,25,26).
What are the key properties of 7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 381.48 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73327769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).