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

C20H25N5O2 — CID 154797194

IUPAC8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(CN3CCCC(Cc4ccccc4)C3)nc2n(C)c1=O
InChIInChI=1S/C20H25N5O2/c1-23-18-17(19(26)24(2)20(23)27)21-16(22-18)13-25-10-6-9-15(12-25)11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3,(H,21,22)
InChIKeyNNLVMJGLQUPFFL-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.41
Rot. Bonds4

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

8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 154797194) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID154797194
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(CN3CCCC(Cc4ccccc4)C3)nc2n(C)c1=O
InChIInChI=1S/C20H25N5O2/c1-23-18-17(19(26)24(2)20(23)27)21-16(22-18)13-25-10-6-9-15(12-25)11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3,(H,21,22)
InChIKeyNNLVMJGLQUPFFL-UHFFFAOYSA-N
XLogP1.41
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione
CID 936621
1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione
CID 6965340
1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione
CID 122137214
(3R)-N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidine-3-carboxamide
CID 41032215
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione
CID 137058960
7-(1-benzylpiperidin-3-yl)-1,3-dimethyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 110264735
ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate
CID 3957507
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 4092882
8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948279
1,3-dimethyl-7-[1-(2-phenylethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 110264730
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 2987560

Frequently Asked Questions

What is the IUPAC name of 8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 154797194) is 8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(CN3CCCC(Cc4ccccc4)C3)nc2n(C)c1=O.
What is the InChIKey of 8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is NNLVMJGLQUPFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-23-18-17(19(26)24(2)20(23)27)21-16(22-18)13-25-10-6-9-15(12-25)11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3,(H,21,22).
What are the key properties of 8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 367.45 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 154797194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).