1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione

C17H25N5O3 — CID 73356668

IUPAC1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione
SMILESCC(C)=CCn1c(OC2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H25N5O3/c1-11(2)7-10-22-13-14(20(3)17(24)21(4)15(13)23)19-16(22)25-12-5-8-18-9-6-12/h7,12,18H,5-6,8-10H2,1-4H3
InChIKeyDHNVLBNWKVLFKX-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.53
Rot. Bonds4

About 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione

1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione (PubChem CID 73356668) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione
PubChem CID73356668
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione
SMILESCC(C)=CCn1c(OC2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H25N5O3/c1-11(2)7-10-22-13-14(20(3)17(24)21(4)15(13)23)19-16(22)25-12-5-8-18-9-6-12/h7,12,18H,5-6,8-10H2,1-4H3
InChIKeyDHNVLBNWKVLFKX-UHFFFAOYSA-N
XLogP0.53
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499379
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione
CID 57498976
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione
CID 152678385
8-[2-aminoethyl(cyclopropyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499384
tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate
CID 66723769
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
8-(2-amino-1-cyclopentylethyl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 66724456
8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66954234
8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499385
8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498995
8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 167806740
8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 73349074

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione (CID 73356668) is 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione is CC(C)=CCn1c(OC2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione?
The InChIKey is DHNVLBNWKVLFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-11(2)7-10-22-13-14(20(3)17(24)21(4)15(13)23)19-16(22)25-12-5-8-18-9-6-12/h7,12,18H,5-6,8-10H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione?
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione has a molecular weight of 347.42 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione is sourced from PubChem (CID 73356668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).