ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

C22H25N5O3 — CID 24751015

IUPACethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(CNC(=O)NCc3ccccc3)C2)nc1C
InChIInChI=1S/C22H25N5O3/c1-3-30-21(28)19-9-18(10-23)20(26-15(19)2)27-13-17(14-27)12-25-22(29)24-11-16-7-5-4-6-8-16/h4-9,17H,3,11-14H2,1-2H3,(H2,24,25,29)
InChIKeyIEXZQNRFJAKWDC-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.37
Rot. Bonds7

About ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 24751015) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID24751015
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nameethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(CNC(=O)NCc3ccccc3)C2)nc1C
InChIInChI=1S/C22H25N5O3/c1-3-30-21(28)19-9-18(10-23)20(26-15(19)2)27-13-17(14-27)12-25-22(29)24-11-16-7-5-4-6-8-16/h4-9,17H,3,11-14H2,1-2H3,(H2,24,25,29)
InChIKeyIEXZQNRFJAKWDC-UHFFFAOYSA-N
XLogP2.37
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
CID 87817671
CID 87817671
ethyl 5-cyano-2-methyl-6-[4-[(2-phenylacetyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 24831204
2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid
CID 68913144
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15982925
ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15983296
1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid
CID 68597873
ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 11539926
ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate
CID 25000179
ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate
CID 25164223
6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 87742211

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 24751015) is ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(CNC(=O)NCc3ccccc3)C2)nc1C.
What is the InChIKey of ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is IEXZQNRFJAKWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-3-30-21(28)19-9-18(10-23)20(26-15(19)2)27-13-17(14-27)12-25-22(29)24-11-16-7-5-4-6-8-16/h4-9,17H,3,11-14H2,1-2H3,(H2,24,25,29).
What are the key properties of ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 24751015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).