8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione

C28H31N5O3 — CID 2987560

IUPAC8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C28H31N5O3/c1-30-26-25(27(35)31(2)28(30)36)33(18-23(34)22-11-7-4-8-12-22)24(29-26)19-32-15-13-21(14-16-32)17-20-9-5-3-6-10-20/h3-12,21H,13-19H2,1-2H3
InChIKeyUDFGBMPUKRNPFB-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.77
Rot. Bonds7

About 8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione

8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione (PubChem CID 2987560) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione
PubChem CID2987560
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C28H31N5O3/c1-30-26-25(27(35)31(2)28(30)36)33(18-23(34)22-11-7-4-8-12-22)24(29-26)19-32-15-13-21(14-16-32)17-20-9-5-3-6-10-20/h3-12,21H,13-19H2,1-2H3
InChIKeyUDFGBMPUKRNPFB-UHFFFAOYSA-N
XLogP2.77
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione with MolForge

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Related Compounds

8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 4092882
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 82018565
8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 16619021
1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-(2-phenylethyl)purine-2,6-dione
CID 665979
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 4594431
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4589910
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 3499276
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
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

Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione?
The IUPAC name of 8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione (CID 2987560) is 8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione?
The canonical SMILES for 8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O.
What is the InChIKey of 8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione?
The InChIKey is UDFGBMPUKRNPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-30-26-25(27(35)31(2)28(30)36)33(18-23(34)22-11-7-4-8-12-22)24(29-26)19-32-15-13-21(14-16-32)17-20-9-5-3-6-10-20/h3-12,21H,13-19H2,1-2H3.
What are the key properties of 8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione?
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione has a molecular weight of 485.59 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione is sourced from PubChem (CID 2987560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).