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

C22H23ClN6O5 — CID 66953383

IUPAC2-[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
SMILESCl.Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCC3CNC=C31)n2CC(=O)O
InChIInChI=1S/C22H22N6O5.ClH/c1-25-19-18(20(32)28(22(25)33)11-16(29)13-5-3-2-4-6-13)27(12-17(30)31)21(24-19)26-8-7-14-9-23-10-15(14)26;/h2-6,10,14,23H,7-9,11-12H2,1H3,(H,30,31);1H
InChIKeyBDDBHNJYWDGGMO-UHFFFAOYSA-N
MW486.92 g/mol
LogP0.56
Rot. Bonds6

About 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

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 (PubChem CID 66953383) has the molecular formula C22H23ClN6O5 and a molecular weight of 486.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID66953383
Molecular FormulaC22H23ClN6O5
Molecular Weight486.92 g/mol
Exact Mass486.14
IUPAC Name2-[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
SMILESCl.Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCC3CNC=C31)n2CC(=O)O
InChIInChI=1S/C22H22N6O5.ClH/c1-25-19-18(20(32)28(22(25)33)11-16(29)13-5-3-2-4-6-13)27(12-17(30)31)21(24-19)26-8-7-14-9-23-10-15(14)26;/h2-6,10,14,23H,7-9,11-12H2,1H3,(H,30,31);1H
InChIKeyBDDBHNJYWDGGMO-UHFFFAOYSA-N
XLogP0.56
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride
CID 66953730
8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66954234
1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16589490
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
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953431
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953432
8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
CID 142881428
8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 87135768
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 6485048
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 10120088

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N1CCC3CNC=C31)n2CC(=O)O.
What is the InChIKey of 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?
The InChIKey is BDDBHNJYWDGGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5.ClH/c1-25-19-18(20(32)28(22(25)33)11-16(29)13-5-3-2-4-6-13)27(12-17(30)31)21(24-19)26-8-7-14-9-23-10-15(14)26;/h2-6,10,14,23H,7-9,11-12H2,1H3,(H,30,31);1H.
What are the key properties of 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?
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 has a molecular weight of 486.92 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66953383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).