ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate

C19H29N5O4 — CID 47011027

IUPACethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(C(=O)OCC)CC1)n2C
InChIInChI=1S/C19H29N5O4/c1-4-6-9-24-16-15(17(25)21-19(24)27)22(3)14(20-16)12-23-10-7-13(8-11-23)18(26)28-5-2/h13H,4-12H2,1-3H3,(H,21,25,27)
InChIKeyCLWPJMGHIVQCFG-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.00
Rot. Bonds7

About ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate (PubChem CID 47011027) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
PubChem CID47011027
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Nameethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(C(=O)OCC)CC1)n2C
InChIInChI=1S/C19H29N5O4/c1-4-6-9-24-16-15(17(25)21-19(24)27)22(3)14(20-16)12-23-10-7-13(8-11-23)18(26)28-5-2/h13H,4-12H2,1-3H3,(H,21,25,27)
InChIKeyCLWPJMGHIVQCFG-UHFFFAOYSA-N
XLogP1.00
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55393985
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 55403632
1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55842336
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230521
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 55432347
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
CID 75468132
ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 3241068
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55411091
ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084299

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate (CID 47011027) is ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(C(=O)OCC)CC1)n2C.
What is the InChIKey of ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate?
The InChIKey is CLWPJMGHIVQCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-4-6-9-24-16-15(17(25)21-19(24)27)22(3)14(20-16)12-23-10-7-13(8-11-23)18(26)28-5-2/h13H,4-12H2,1-3H3,(H,21,25,27).
What are the key properties of ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 47011027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).