1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide

C21H26ClN6O3+ — CID 74740376

IUPAC1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
SMILESCN1C(=O)C2C(=NC(CN3CCC(C(N)=O)CC3)=[N+]2Cc2cccc(Cl)c2)N(C)C1=O
InChIInChI=1S/C21H25ClN6O3/c1-25-19-17(20(30)26(2)21(25)31)28(11-13-4-3-5-15(22)10-13)16(24-19)12-27-8-6-14(7-9-27)18(23)29/h3-5,10,14,17H,6-9,11-12H2,1-2H3,(H-,23,29)/p+1
InChIKeyLFJXUBFYUPDMMT-UHFFFAOYSA-O
MW445.93 g/mol
LogP0.75
Rot. Bonds5

About 1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide

1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide (PubChem CID 74740376) has the molecular formula C21H26ClN6O3+ and a molecular weight of 445.93 g/mol. Its IUPAC name is 1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
PubChem CID74740376
Molecular FormulaC21H26ClN6O3+
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
SMILESCN1C(=O)C2C(=NC(CN3CCC(C(N)=O)CC3)=[N+]2Cc2cccc(Cl)c2)N(C)C1=O
InChIInChI=1S/C21H25ClN6O3/c1-25-19-17(20(30)26(2)21(25)31)28(11-13-4-3-5-15(22)10-13)16(24-19)12-27-8-6-14(7-9-27)18(23)29/h3-5,10,14,17H,6-9,11-12H2,1-2H3,(H-,23,29)/p+1
InChIKeyLFJXUBFYUPDMMT-UHFFFAOYSA-O
XLogP0.75
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide 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

2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
CID 78213480
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203221
methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 78203276
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73282307
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 4-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 78346564
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202843
1-[2-(3-chlorophenyl)acetyl]piperidine-4-carboxamide
CID 95211420
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 75689041
7-(3,3-dimethyl-2-oxobutyl)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73280945
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 78208112

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide (CID 74740376) is 1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide is CN1C(=O)C2C(=NC(CN3CCC(C(N)=O)CC3)=[N+]2Cc2cccc(Cl)c2)N(C)C1=O.
What is the InChIKey of 1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
The InChIKey is LFJXUBFYUPDMMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25ClN6O3/c1-25-19-17(20(30)26(2)21(25)31)28(11-13-4-3-5-15(22)10-13)16(24-19)12-27-8-6-14(7-9-27)18(23)29/h3-5,10,14,17H,6-9,11-12H2,1-2H3,(H-,23,29)/p+1.
What are the key properties of 1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide has a molecular weight of 445.93 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 74740376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).