ethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate

C18H22N4O4 — CID 46260350

IUPACethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(NCc3ccccn3)c(=O)c2=O)CC1
InChIInChI=1S/C18H22N4O4/c1-2-26-18(25)22-9-6-12(7-10-22)21-15-14(16(23)17(15)24)20-11-13-5-3-4-8-19-13/h3-5,8,12,20-21H,2,6-7,9-11H2,1H3
InChIKeyYRBRHKFMACTMBH-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.32
Rot. Bonds6

About ethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate

ethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate (PubChem CID 46260350) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is ethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate
PubChem CID46260350
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nameethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(NCc3ccccn3)c(=O)c2=O)CC1
InChIInChI=1S/C18H22N4O4/c1-2-26-18(25)22-9-6-12(7-10-22)21-15-14(16(23)17(15)24)20-11-13-5-3-4-8-19-13/h3-5,8,12,20-21H,2,6-7,9-11H2,1H3
InChIKeyYRBRHKFMACTMBH-UHFFFAOYSA-N
XLogP1.32
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate
CID 155540468
2,5-Bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23626288
methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate
CID 118001065
(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-2-ylethyl)piperidin-3-yl]butanamide
CID 57392503
5-N-cyclobutyl-3-N-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 135324065
caerulomycin J
CID 53484027
Ethyl 4-(2-pyridylmethyl)piperazinecarboxylate
CID 653131
Tert-butyl 3-(pyridin-2-yl)piperazine-1-carboxylate
CID 72210356
Ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate
CID 5308921
3-(Tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 15838832
3-[4-(3-Oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162643070
3-(4-Piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162664665

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate (CID 46260350) is ethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(NCc3ccccn3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is YRBRHKFMACTMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-26-18(25)22-9-6-12(7-10-22)21-15-14(16(23)17(15)24)20-11-13-5-3-4-8-19-13/h3-5,8,12,20-21H,2,6-7,9-11H2,1H3.
What are the key properties of ethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 46260350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).