ethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate

C16H23N5O4 — CID 655618

IUPACethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc(N3CCCCC3)n2C)n(C)c1=O
InChIInChI=1S/C16H23N5O4/c1-4-25-11(22)10-21-14(23)12-13(19(3)16(21)24)17-15(18(12)2)20-8-6-5-7-9-20/h4-10H2,1-3H3
InChIKeySOTZZNBULJJBNW-UHFFFAOYSA-N
MW349.39 g/mol
LogP-0.01
Rot. Bonds4

About ethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate

ethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate (PubChem CID 655618) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate
PubChem CID655618
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Nameethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc(N3CCCCC3)n2C)n(C)c1=O
InChIInChI=1S/C16H23N5O4/c1-4-25-11(22)10-21-14(23)12-13(19(3)16(21)24)17-15(18(12)2)20-8-6-5-7-9-20/h4-10H2,1-3H3
InChIKeySOTZZNBULJJBNW-UHFFFAOYSA-N
XLogP-0.01
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate?
The IUPAC name of ethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate (CID 655618) is ethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate?
The canonical SMILES for ethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate is CCOC(=O)Cn1c(=O)c2c(nc(N3CCCCC3)n2C)n(C)c1=O.
What is the InChIKey of ethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate?
The InChIKey is SOTZZNBULJJBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-4-25-11(22)10-21-14(23)12-13(19(3)16(21)24)17-15(18(12)2)20-8-6-5-7-9-20/h4-10H2,1-3H3.
What are the key properties of ethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate?
ethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate has a molecular weight of 349.39 g/mol, XLogP of -0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,7-dimethyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)acetate is sourced from PubChem (CID 655618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).