(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate

C25H31N5O5 — CID 42925645

IUPAC(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate
SMILESCCCCn1c(COC(=O)C2CCCN(C(C)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H31N5O5/c1-3-4-13-29-20(16-35-24(33)19-11-8-12-28(15-19)17(2)31)26-22-21(29)23(32)27-25(34)30(22)14-18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-16H2,1-2H3,(H,27,32,34)
InChIKeyCTSNSHPRKKPNNT-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.04
Rot. Bonds8

About (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate

(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate (PubChem CID 42925645) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate
PubChem CID42925645
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate
SMILESCCCCn1c(COC(=O)C2CCCN(C(C)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H31N5O5/c1-3-4-13-29-20(16-35-24(33)19-11-8-12-28(15-19)17(2)31)26-22-21(29)23(32)27-25(34)30(22)14-18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-16H2,1-2H3,(H,27,32,34)
InChIKeyCTSNSHPRKKPNNT-UHFFFAOYSA-N
XLogP2.04
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
CID 75468132
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide
CID 24598927
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 55403632
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate
CID 86816248
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 55666436
8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione
CID 124905387
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate
CID 60534751
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate
CID 55941932
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 51110328
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
CID 4962825

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate?
The IUPAC name of (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate (CID 42925645) is (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate.
What is the SMILES notation for (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate?
The canonical SMILES for (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate is CCCCn1c(COC(=O)C2CCCN(C(C)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate?
The InChIKey is CTSNSHPRKKPNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-3-4-13-29-20(16-35-24(33)19-11-8-12-28(15-19)17(2)31)26-22-21(29)23(32)27-25(34)30(22)14-18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-16H2,1-2H3,(H,27,32,34).
What are the key properties of (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate?
(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl 1-acetylpiperidine-3-carboxylate is sourced from PubChem (CID 42925645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).