tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate

C24H29ClN6O6 — CID 23536949

IUPACtert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
SMILESCOC(=O)Cn1c(=O)n(C)c(=O)c2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)n2-c1ccccc1Cl
InChIInChI=1S/C24H29ClN6O6/c1-24(2,3)37-23(35)29-12-10-28(11-13-29)21-26-19-18(31(21)16-9-7-6-8-15(16)25)20(33)27(4)22(34)30(19)14-17(32)36-5/h6-9H,10-14H2,1-5H3
InChIKeyFRTRHGIMPVQZOC-UHFFFAOYSA-N
MW532.99 g/mol
LogP1.77
Rot. Bonds4

About tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate (PubChem CID 23536949) has the molecular formula C24H29ClN6O6 and a molecular weight of 532.99 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
PubChem CID23536949
Molecular FormulaC24H29ClN6O6
Molecular Weight532.99 g/mol
Exact Mass532.18
IUPAC Nametert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
SMILESCOC(=O)Cn1c(=O)n(C)c(=O)c2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)n2-c1ccccc1Cl
InChIInChI=1S/C24H29ClN6O6/c1-24(2,3)37-23(35)29-12-10-28(11-13-29)21-26-19-18(31(21)16-9-7-6-8-15(16)25)20(33)27(4)22(34)30(19)14-17(32)36-5/h6-9H,10-14H2,1-5H3
InChIKeyFRTRHGIMPVQZOC-UHFFFAOYSA-N
XLogP1.77
TPSA120.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.99
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid
CID 22029835
4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid
CID 22029776
tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate
CID 162157083
tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid
CID 161015268
3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid)
CID 160625341
tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
CID 23536946
methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 6492636
ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
CID 17071827
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 26014846
methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate
CID 22029727
tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate
CID 69136344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate (CID 23536949) is tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate is COC(=O)Cn1c(=O)n(C)c(=O)c2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)n2-c1ccccc1Cl.
What is the InChIKey of tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate?
The InChIKey is FRTRHGIMPVQZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O6/c1-24(2,3)37-23(35)29-12-10-28(11-13-29)21-26-19-18(31(21)16-9-7-6-8-15(16)25)20(33)27(4)22(34)30(19)14-17(32)36-5/h6-9H,10-14H2,1-5H3.
What are the key properties of tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate has a molecular weight of 532.99 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 23536949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).