ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate

C21H33N5O5 — CID 53031192

IUPACethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CCCN(c3cc(=O)n(C)c(=O)n3CC)C2)CC1
InChIInChI=1S/C21H33N5O5/c1-4-26-17(13-18(27)23(3)20(26)29)25-10-6-7-15(14-25)19(28)22-16-8-11-24(12-9-16)21(30)31-5-2/h13,15-16H,4-12,14H2,1-3H3,(H,22,28)
InChIKeyXTDMKQFYUIZLCO-UHFFFAOYSA-N
MW435.53 g/mol
LogP0.52
Rot. Bonds5

About ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 53031192) has the molecular formula C21H33N5O5 and a molecular weight of 435.53 g/mol. Its IUPAC name is ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID53031192
Molecular FormulaC21H33N5O5
Molecular Weight435.53 g/mol
Exact Mass435.25
IUPAC Nameethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CCCN(c3cc(=O)n(C)c(=O)n3CC)C2)CC1
InChIInChI=1S/C21H33N5O5/c1-4-26-17(13-18(27)23(3)20(26)29)25-10-6-7-15(14-25)19(28)22-16-8-11-24(12-9-16)21(30)31-5-2/h13,15-16H,4-12,14H2,1-3H3,(H,22,28)
InChIKeyXTDMKQFYUIZLCO-UHFFFAOYSA-N
XLogP0.52
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate (CID 53031192) is ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2CCCN(c3cc(=O)n(C)c(=O)n3CC)C2)CC1.
What is the InChIKey of ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is XTDMKQFYUIZLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O5/c1-4-26-17(13-18(27)23(3)20(26)29)25-10-6-7-15(14-25)19(28)22-16-8-11-24(12-9-16)21(30)31-5-2/h13,15-16H,4-12,14H2,1-3H3,(H,22,28).
What are the key properties of ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 435.53 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 53031192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).