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

C24H27N7O4 — CID 66954357

IUPAC8-(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
SMILESCn1c(=O)n(CCOc2ccccc2)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ncco1
InChIInChI=1S/C24H27N7O4/c1-28-21-20(22(32)30(24(28)33)10-12-34-17-5-3-2-4-6-17)31(15-19-26-8-11-35-19)23(27-21)29-9-7-16-13-25-14-18(16)29/h2-6,8,11,16,18,25H,7,9-10,12-15H2,1H3
InChIKeyBKTATCWQMWRNQB-UHFFFAOYSA-N
MW477.53 g/mol
LogP0.81
Rot. Bonds7

About 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

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 (PubChem CID 66954357) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID66954357
Molecular FormulaC24H27N7O4
Molecular Weight477.53 g/mol
Exact Mass477.21
IUPAC Name8-(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
SMILESCn1c(=O)n(CCOc2ccccc2)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ncco1
InChIInChI=1S/C24H27N7O4/c1-28-21-20(22(32)30(24(28)33)10-12-34-17-5-3-2-4-6-17)31(15-19-26-8-11-35-19)23(27-21)29-9-7-16-13-25-14-18(16)29/h2-6,8,11,16,18,25H,7,9-10,12-15H2,1H3
InChIKeyBKTATCWQMWRNQB-UHFFFAOYSA-N
XLogP0.81
TPSA112.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 66954002
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
CID 66954845
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 87213682
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-(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
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66954015
[(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-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione
CID 10232398
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
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
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
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

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)-3-methyl-7-(1,3-oxazol-2-ylmethyl)-1-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)n(CCOc2ccccc2)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ncco1.
What is the InChIKey of 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?
The InChIKey is BKTATCWQMWRNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4/c1-28-21-20(22(32)30(24(28)33)10-12-34-17-5-3-2-4-6-17)31(15-19-26-8-11-35-19)23(27-21)29-9-7-16-13-25-14-18(16)29/h2-6,8,11,16,18,25H,7,9-10,12-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 477.53 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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)-3-methyl-7-(1,3-oxazol-2-ylmethyl)-1-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 66954357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).