8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride

C21H25ClN6O3 — CID 66953795

IUPAC8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(nc(N3CCC4CNCC43)n2CC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C21H24N6O3.ClH/c1-24-18-17(19(29)25(2)21(24)30)27(12-16(28)13-6-4-3-5-7-13)20(23-18)26-9-8-14-10-22-11-15(14)26;/h3-7,14-15,22H,8-12H2,1-2H3;1H
InChIKeyFFEBLBWBECVIKD-UHFFFAOYSA-N
MW444.92 g/mol
LogP0.54
Rot. Bonds4

About 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride (PubChem CID 66953795) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride
PubChem CID66953795
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Name8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(nc(N3CCC4CNCC43)n2CC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C21H24N6O3.ClH/c1-24-18-17(19(29)25(2)21(24)30)27(12-16(28)13-6-4-3-5-7-13)20(23-18)26-9-8-14-10-22-11-15(14)26;/h3-7,14-15,22H,8-12H2,1-2H3;1H
InChIKeyFFEBLBWBECVIKD-UHFFFAOYSA-N
XLogP0.54
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride with MolForge

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Related Compounds

2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 66954443
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid
CID 66953411
[(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 66953396
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(1,3-oxazol-2-ylmethyl)-1-(2-phenoxyethyl)purine-2,6-dione
CID 66954357
2-[8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl]acetic acid;hydrochloride
CID 66953383
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66954324
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione
CID 66953738
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 66954844
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 2987560
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 82018565
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 66954323

Frequently Asked Questions

What is the IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride?
The IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride (CID 66953795) is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(nc(N3CCC4CNCC43)n2CC(=O)c2ccccc2)n(C)c1=O.
What is the InChIKey of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride?
The InChIKey is FFEBLBWBECVIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3.ClH/c1-24-18-17(19(29)25(2)21(24)30)27(12-16(28)13-6-4-3-5-7-13)20(23-18)26-9-8-14-10-22-11-15(14)26;/h3-7,14-15,22H,8-12H2,1-2H3;1H.
What are the key properties of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride?
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride has a molecular weight of 444.92 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 66953795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).