ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate

C25H31N7O5 — CID 71030734

IUPACethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(Cc2cccc(OC)c2C#N)c(=O)c2c1nc(N1CCCC(N)C1)n2CC
InChIInChI=1S/C25H31N7O5/c1-4-30-21-22(28-24(30)29-11-7-9-17(27)14-29)31(15-20(33)37-5-2)25(35)32(23(21)34)13-16-8-6-10-19(36-3)18(16)12-26/h6,8,10,17H,4-5,7,9,11,13-15,27H2,1-3H3
InChIKeyLRDUJHRLSFYZFF-UHFFFAOYSA-N
MW509.57 g/mol
LogP0.80
Rot. Bonds8

About ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate

ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate (PubChem CID 71030734) has the molecular formula C25H31N7O5 and a molecular weight of 509.57 g/mol. Its IUPAC name is ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate
PubChem CID71030734
Molecular FormulaC25H31N7O5
Molecular Weight509.57 g/mol
Exact Mass509.24
IUPAC Nameethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(Cc2cccc(OC)c2C#N)c(=O)c2c1nc(N1CCCC(N)C1)n2CC
InChIInChI=1S/C25H31N7O5/c1-4-30-21-22(28-24(30)29-11-7-9-17(27)14-29)31(15-20(33)37-5-2)25(35)32(23(21)34)13-16-8-6-10-19(36-3)18(16)12-26/h6,8,10,17H,4-5,7,9,11,13-15,27H2,1-3H3
InChIKeyLRDUJHRLSFYZFF-UHFFFAOYSA-N
XLogP0.80
TPSA150.40 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate
CID 70327498
prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate
CID 89204890
tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate
CID 71030794
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 68685895
8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66754097
6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-5-ethyl-N-(2-methoxyethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 70307219
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione
CID 66767649
2-[[2-(3-aminopiperidin-1-yl)-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625702
7-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-8-carbonitrile
CID 68859302
8-[(3R)-3-aminopiperidin-1-yl]-7-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 142901082
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate?
The IUPAC name of ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate (CID 71030734) is ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate?
The canonical SMILES for ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate is CCOC(=O)Cn1c(=O)n(Cc2cccc(OC)c2C#N)c(=O)c2c1nc(N1CCCC(N)C1)n2CC.
What is the InChIKey of ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate?
The InChIKey is LRDUJHRLSFYZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O5/c1-4-30-21-22(28-24(30)29-11-7-9-17(27)14-29)31(15-20(33)37-5-2)25(35)32(23(21)34)13-16-8-6-10-19(36-3)18(16)12-26/h6,8,10,17H,4-5,7,9,11,13-15,27H2,1-3H3.
What are the key properties of ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate?
ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate has a molecular weight of 509.57 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(2-cyano-3-methoxyphenyl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate is sourced from PubChem (CID 71030734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).