3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione

C19H28N6O3 — CID 155552199

IUPAC3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(=O)N1CCC(N3CCCCC3)CC1)c(=O)n2C
InChIInChI=1S/C19H28N6O3/c1-21-13-20-17-16(21)18(27)25(19(28)22(17)2)12-15(26)24-10-6-14(7-11-24)23-8-4-3-5-9-23/h13-14H,3-12H2,1-2H3
InChIKeyPQIVNJZNOJYXPW-UHFFFAOYSA-N
MW388.47 g/mol
LogP-0.09
Rot. Bonds3

About 3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione

3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione (PubChem CID 155552199) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione
PubChem CID155552199
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(=O)N1CCC(N3CCCCC3)CC1)c(=O)n2C
InChIInChI=1S/C19H28N6O3/c1-21-13-20-17-16(21)18(27)25(19(28)22(17)2)12-15(26)24-10-6-14(7-11-24)23-8-4-3-5-9-23/h13-14H,3-12H2,1-2H3
InChIKeyPQIVNJZNOJYXPW-UHFFFAOYSA-N
XLogP-0.09
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione with MolForge

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Related Compounds

3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione
CID 56797112
N-(cyclopropylmethyl)-1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]piperidine-3-carboxamide
CID 55845837
7-(4-methoxyphenyl)-1-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 20973874
1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
CID 112836367
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
CID 26797055
3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride
CID 119648700
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione
CID 38295649
N-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 99780315
3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione
CID 31482926
3,7-dimethyl-1-[3-(2-methylpiperidin-1-yl)propyl]purine-2,6-dione
CID 56810324
1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
CID 41218778

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione (CID 155552199) is 3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CC(=O)N1CCC(N3CCCCC3)CC1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione?
The InChIKey is PQIVNJZNOJYXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-21-13-20-17-16(21)18(27)25(19(28)22(17)2)12-15(26)24-10-6-14(7-11-24)23-8-4-3-5-9-23/h13-14H,3-12H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione?
3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione has a molecular weight of 388.47 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione is sourced from PubChem (CID 155552199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).