1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide

C21H25ClN6O3 — CID 667270

IUPAC1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide
SMILESCn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C21H25ClN6O3/c1-25-19-17(20(30)26(2)21(25)31)28(11-14-5-3-4-6-15(14)22)16(24-19)12-27-9-7-13(8-10-27)18(23)29/h3-6,13H,7-12H2,1-2H3,(H2,23,29)
InChIKeyGPXDPLLLCRTYGX-UHFFFAOYSA-N
MW444.92 g/mol
LogP0.83
Rot. Bonds5

About 1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide

1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide (PubChem CID 667270) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide
PubChem CID667270
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Name1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide
SMILESCn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C21H25ClN6O3/c1-25-19-17(20(30)26(2)21(25)31)28(11-14-5-3-4-6-15(14)22)16(24-19)12-27-9-7-13(8-10-27)18(23)29/h3-6,13H,7-12H2,1-2H3,(H2,23,29)
InChIKeyGPXDPLLLCRTYGX-UHFFFAOYSA-N
XLogP0.83
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide with MolForge

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-(3-Chlorostyryl)caffeine
CID 5353365
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643
8-(4-Chloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 323305
Stk237441
CID 2785128
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-, (E)-
CID 6448755
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448756
8-(p-Aminobenzyl)-caffeine
CID 21552

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide (CID 667270) is 1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide is Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide?
The InChIKey is GPXDPLLLCRTYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-25-19-17(20(30)26(2)21(25)31)28(11-14-5-3-4-6-15(14)22)16(24-19)12-27-9-7-13(8-10-27)18(23)29/h3-6,13H,7-12H2,1-2H3,(H2,23,29).
What are the key properties of 1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide?
1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 667270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).