sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H19N4NaO5 — CID 153037189

IUPACsodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(COC(=O)Nc2ccncc2)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C21H20N4O5.Na/c1-21(12-30-20(29)24-13-5-8-22-9-6-13)11-16-15(10-14-4-2-3-7-23-14)18(26)25(16)17(21)19(27)28;/h2-10,16-17H,11-12H2,1H3,(H,27,28)(H,22,24,29);/q;+1/p-1/b15-10+;/t16?,17-,21-;/m0./s1
InChIKeyVEZBZMGRSJZENN-BQOVSUDXSA-M
MW430.40 g/mol
LogP-2.15
Rot. Bonds5

About sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 153037189) has the molecular formula C21H19N4NaO5 and a molecular weight of 430.40 g/mol. Its IUPAC name is sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID153037189
Molecular FormulaC21H19N4NaO5
Molecular Weight430.40 g/mol
Exact Mass430.13
IUPAC Namesodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(COC(=O)Nc2ccncc2)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C21H20N4O5.Na/c1-21(12-30-20(29)24-13-5-8-22-9-6-13)11-16-15(10-14-4-2-3-7-23-14)18(26)25(16)17(21)19(27)28;/h2-10,16-17H,11-12H2,1H3,(H,27,28)(H,22,24,29);/q;+1/p-1/b15-10+;/t16?,17-,21-;/m0./s1
InChIKeyVEZBZMGRSJZENN-BQOVSUDXSA-M
XLogP-2.15
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 5-2.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 153037189) is sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(COC(=O)Nc2ccncc2)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is VEZBZMGRSJZENN-BQOVSUDXSA-M. The full InChI is InChI=1S/C21H20N4O5.Na/c1-21(12-30-20(29)24-13-5-8-22-9-6-13)11-16-15(10-14-4-2-3-7-23-14)18(26)25(16)17(21)19(27)28;/h2-10,16-17H,11-12H2,1H3,(H,27,28)(H,22,24,29);/q;+1/p-1/b15-10+;/t16?,17-,21-;/m0./s1.
What are the key properties of sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 430.40 g/mol, XLogP of -2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 153037189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).