ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate

C23H36N6O4 — CID 57499295

IUPACethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC=C(C)C)C1
InChIInChI=1S/C23H36N6O4/c1-7-33-18(30)11-13-25(4)17-9-8-12-28(15-17)22-24-20-19(29(22)14-10-16(2)3)21(31)27(6)23(32)26(20)5/h10,17H,7-9,11-15H2,1-6H3
InChIKeySEXWEUTUKDWVHY-UHFFFAOYSA-N
MW460.58 g/mol
LogP1.25
Rot. Bonds8

About ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate

ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate (PubChem CID 57499295) has the molecular formula C23H36N6O4 and a molecular weight of 460.58 g/mol. Its IUPAC name is ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate
PubChem CID57499295
Molecular FormulaC23H36N6O4
Molecular Weight460.58 g/mol
Exact Mass460.28
IUPAC Nameethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC=C(C)C)C1
InChIInChI=1S/C23H36N6O4/c1-7-33-18(30)11-13-25(4)17-9-8-12-28(15-17)22-24-20-19(29(22)14-10-16(2)3)21(31)27(6)23(32)26(20)5/h10,17H,7-9,11-15H2,1-6H3
InChIKeySEXWEUTUKDWVHY-UHFFFAOYSA-N
XLogP1.25
TPSA94.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide
CID 57499300
8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498995
8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498929
8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499203
8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499202
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
2-[8-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-3-yl]acetamide
CID 57499225
ethyl 3-[methyl-(1-methylpiperidin-3-yl)amino]propanoate
CID 62546082
1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 67228739
8-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-3-prop-1-enylpurine-2,6-dione
CID 175372915
8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499054
2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride
CID 66753730

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate (CID 57499295) is ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate is CCOC(=O)CCN(C)C1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC=C(C)C)C1.
What is the InChIKey of ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate?
The InChIKey is SEXWEUTUKDWVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O4/c1-7-33-18(30)11-13-25(4)17-9-8-12-28(15-17)22-24-20-19(29(22)14-10-16(2)3)21(31)27(6)23(32)26(20)5/h10,17H,7-9,11-15H2,1-6H3.
What are the key properties of ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate?
ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate has a molecular weight of 460.58 g/mol, XLogP of 1.25, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate is sourced from PubChem (CID 57499295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).