1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione

C19H27N5O3 — CID 163309791

IUPAC1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione
SMILESCC1=CC2(CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)OCC1
InChIInChI=1S/C19H27N5O3/c1-14-4-11-27-19(12-14)5-7-23(8-6-19)9-10-24-13-20-16-15(24)17(25)22(3)18(26)21(16)2/h12-13H,4-11H2,1-3H3
InChIKeyYHGMMXCPTZXILZ-UHFFFAOYSA-N
MW373.46 g/mol
LogP0.63
Rot. Bonds3

About 1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione (PubChem CID 163309791) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione
PubChem CID163309791
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione
SMILESCC1=CC2(CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)OCC1
InChIInChI=1S/C19H27N5O3/c1-14-4-11-27-19(12-14)5-7-23(8-6-19)9-10-24-13-20-16-15(24)17(25)22(3)18(26)21(16)2/h12-13H,4-11H2,1-3H3
InChIKeyYHGMMXCPTZXILZ-UHFFFAOYSA-N
XLogP0.63
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione
CID 56809659
7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 120771351
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione
CID 167796880
1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 58493538
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3070238
bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
CID 158526882
1,3-dimethyl-7-[2-[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]ethyl]purine-2,6-dione
CID 10430235
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione (CID 163309791) is 1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione is CC1=CC2(CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)OCC1.
What is the InChIKey of 1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione?
The InChIKey is YHGMMXCPTZXILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-14-4-11-27-19(12-14)5-7-23(8-6-19)9-10-24-13-20-16-15(24)17(25)22(3)18(26)21(16)2/h12-13H,4-11H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione has a molecular weight of 373.46 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione is sourced from PubChem (CID 163309791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).