bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate

C17H15N3O6 — CID 9076352

IUPACbis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate
SMILESC#CCNC(=O)COC(=O)c1cccc(C(=O)OCC(=O)NCC#C)n1
InChIInChI=1S/C17H15N3O6/c1-3-8-18-14(21)10-25-16(23)12-6-5-7-13(20-12)17(24)26-11-15(22)19-9-4-2/h1-2,5-7H,8-11H2,(H,18,21)(H,19,22)
InChIKeyYKLASCNINNMKHW-UHFFFAOYSA-N
MW357.32 g/mol
LogP-1.11
Rot. Bonds8

About bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate

bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate (PubChem CID 9076352) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate
PubChem CID9076352
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Namebis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate
SMILESC#CCNC(=O)COC(=O)c1cccc(C(=O)OCC(=O)NCC#C)n1
InChIInChI=1S/C17H15N3O6/c1-3-8-18-14(21)10-25-16(23)12-6-5-7-13(20-12)17(24)26-11-15(22)19-9-4-2/h1-2,5-7H,8-11H2,(H,18,21)(H,19,22)
InChIKeyYKLASCNINNMKHW-UHFFFAOYSA-N
XLogP-1.11
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(methylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 3899797
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate
CID 9017294
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
2-O-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 6-O-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 7473115
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136069
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55546370
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 8577430
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate
CID 8841118
[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate
CID 8807791
[2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate
CID 9229617
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-cyclopropylquinoline-4-carboxylate
CID 8565545
[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-dimethoxybenzoate
CID 9228714

Frequently Asked Questions

What is the IUPAC name of bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate (CID 9076352) is bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate is C#CCNC(=O)COC(=O)c1cccc(C(=O)OCC(=O)NCC#C)n1.
What is the InChIKey of bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate?
The InChIKey is YKLASCNINNMKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-3-8-18-14(21)10-25-16(23)12-6-5-7-13(20-12)17(24)26-11-15(22)19-9-4-2/h1-2,5-7H,8-11H2,(H,18,21)(H,19,22).
What are the key properties of bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate?
bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate has a molecular weight of 357.32 g/mol, XLogP of -1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 9076352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).