7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C21H24ClN5O3 — CID 121146596

IUPAC7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCCCC(c3ccc(Cl)cc3)C2)n(C)c1=O
InChIInChI=1S/C21H24ClN5O3/c1-24-19-18(20(29)25(2)21(24)30)27(13-23-19)12-17(28)26-10-4-3-5-15(11-26)14-6-8-16(22)9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3
InChIKeyHUICPUGXEDQMMG-UHFFFAOYSA-N
MW429.91 g/mol
LogP1.88
Rot. Bonds3

About 7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 121146596) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is 7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID121146596
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Name7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCCCC(c3ccc(Cl)cc3)C2)n(C)c1=O
InChIInChI=1S/C21H24ClN5O3/c1-24-19-18(20(29)25(2)21(24)30)27(13-23-19)12-17(28)26-10-4-3-5-15(11-26)14-6-8-16(22)9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3
InChIKeyHUICPUGXEDQMMG-UHFFFAOYSA-N
XLogP1.88
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[2-[3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90608828
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190
1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 90522411
7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40809617
4-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidin-3-yl]oxypyridine-2-carboxamide
CID 122256827
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
1-[2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl]-3-methylimidazolidin-2-one
CID 72921513
5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one
CID 129354905
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 121151310
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 121146596) is 7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CCCCC(c3ccc(Cl)cc3)C2)n(C)c1=O.
What is the InChIKey of 7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HUICPUGXEDQMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-24-19-18(20(29)25(2)21(24)30)27(13-23-19)12-17(28)26-10-4-3-5-15(11-26)14-6-8-16(22)9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3.
What are the key properties of 7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 429.91 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 121146596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).