7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione

C17H22N4O3 — CID 121279396

IUPAC7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione
SMILESCn1c(=O)n(CC2CCC(=O)CC2)c(=O)c2c1ncn2CC1CC1
InChIInChI=1S/C17H22N4O3/c1-19-15-14(20(10-18-15)8-11-2-3-11)16(23)21(17(19)24)9-12-4-6-13(22)7-5-12/h10-12H,2-9H2,1H3
InChIKeySVWWGSAUBMHYHG-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.07
Rot. Bonds4

About 7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione

7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione (PubChem CID 121279396) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione
PubChem CID121279396
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione
SMILESCn1c(=O)n(CC2CCC(=O)CC2)c(=O)c2c1ncn2CC1CC1
InChIInChI=1S/C17H22N4O3/c1-19-15-14(20(10-18-15)8-11-2-3-11)16(23)21(17(19)24)9-12-4-6-13(22)7-5-12/h10-12H,2-9H2,1H3
InChIKeySVWWGSAUBMHYHG-UHFFFAOYSA-N
XLogP1.07
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 161496424
3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
CID 121279345
8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione
CID 153298083
1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione
CID 129099968
butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione
CID 145188695
1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298197
1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 121279311
acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 139072099
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
1-[(4-acetylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]purine-2,6-dione
CID 158889283
1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione?
The IUPAC name of 7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione (CID 121279396) is 7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione?
The canonical SMILES for 7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione is Cn1c(=O)n(CC2CCC(=O)CC2)c(=O)c2c1ncn2CC1CC1.
What is the InChIKey of 7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione?
The InChIKey is SVWWGSAUBMHYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-19-15-14(20(10-18-15)8-11-2-3-11)16(23)21(17(19)24)9-12-4-6-13(22)7-5-12/h10-12H,2-9H2,1H3.
What are the key properties of 7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione?
7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione has a molecular weight of 330.39 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione is sourced from PubChem (CID 121279396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).