ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate

C18H27N7O4 — CID 73283843

IUPACethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCN2C(C)=CN3C2=NC2C3C(=O)NC(=O)N2C)CC1
InChIInChI=1S/C18H27N7O4/c1-4-29-18(28)23-8-5-22(6-9-23)7-10-24-12(2)11-25-13-14(19-16(24)25)21(3)17(27)20-15(13)26/h11,13-14H,4-10H2,1-3H3,(H,20,26,27)
InChIKeyTVJZOBAXOLTIRJ-UHFFFAOYSA-N
MW405.46 g/mol
LogP-0.51
Rot. Bonds4

About ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate

ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate (PubChem CID 73283843) has the molecular formula C18H27N7O4 and a molecular weight of 405.46 g/mol. Its IUPAC name is ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate
PubChem CID73283843
Molecular FormulaC18H27N7O4
Molecular Weight405.46 g/mol
Exact Mass405.21
IUPAC Nameethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCN2C(C)=CN3C2=NC2C3C(=O)NC(=O)N2C)CC1
InChIInChI=1S/C18H27N7O4/c1-4-29-18(28)23-8-5-22(6-9-23)7-10-24-12(2)11-25-13-14(19-16(24)25)21(3)17(27)20-15(13)26/h11,13-14H,4-10H2,1-3H3,(H,20,26,27)
InChIKeyTVJZOBAXOLTIRJ-UHFFFAOYSA-N
XLogP-0.51
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4,7-Dimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259127
4,7-Dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259411
6-(3-Ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281639
Ethyl 4-[[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282381
6-[2-(4-Ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284273
Ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate
CID 73284331
4,7,8-Trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327754
4,7-Dimethyl-6-(2-piperidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328896
6-[2-(4-Ethylpiperazin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328897
6-[2-(2,6-Dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73329112
6-[2-(Dimethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74441810
6-Butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74483301

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate (CID 73283843) is ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCN2C(C)=CN3C2=NC2C3C(=O)NC(=O)N2C)CC1.
What is the InChIKey of ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is TVJZOBAXOLTIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O4/c1-4-29-18(28)23-8-5-22(6-9-23)7-10-24-12(2)11-25-13-14(19-16(24)25)21(3)17(27)20-15(13)26/h11,13-14H,4-10H2,1-3H3,(H,20,26,27).
What are the key properties of ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate?
ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 405.46 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 73283843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).