methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate

C25H23ClN4O4 — CID 42863116

IUPACmethyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN4O4/c1-34-24(32)17-12-10-16(11-13-17)14-28-15-27-22-21(28)23(31)29(18-6-2-3-7-18)25(33)30(22)20-9-5-4-8-19(20)26/h4-5,8-13,15,18H,2-3,6-7,14H2,1H3
InChIKeyVTKVINSXLGZFTB-UHFFFAOYSA-N
MW478.94 g/mol
LogP3.95
Rot. Bonds5

About methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate

methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate (PubChem CID 42863116) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate
PubChem CID42863116
Molecular FormulaC25H23ClN4O4
Molecular Weight478.94 g/mol
Exact Mass478.14
IUPAC Namemethyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN4O4/c1-34-24(32)17-12-10-16(11-13-17)14-28-15-27-22-21(28)23(31)29(18-6-2-3-7-18)25(33)30(22)20-9-5-4-8-19(20)26/h4-5,8-13,15,18H,2-3,6-7,14H2,1H3
InChIKeyVTKVINSXLGZFTB-UHFFFAOYSA-N
XLogP3.95
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate with MolForge

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Related Compounds

7-benzyl-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862792
7-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061753
3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863114
7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862789
1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 42862764
7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione
CID 46060807
1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862793
methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate
CID 46061876
methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate
CID 90488563
3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060894
1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061097
3-(2-chlorophenyl)-7-[(4-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047159

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate (CID 42863116) is methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate?
The InChIKey is VTKVINSXLGZFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4/c1-34-24(32)17-12-10-16(11-13-17)14-28-15-27-22-21(28)23(31)29(18-6-2-3-7-18)25(33)30(22)20-9-5-4-8-19(20)26/h4-5,8-13,15,18H,2-3,6-7,14H2,1H3.
What are the key properties of methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate?
methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate has a molecular weight of 478.94 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate is sourced from PubChem (CID 42863116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).