ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate

C22H23N3O5 — CID 135649358

IUPACethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccccc1/N=C/c1c(C)c(C#N)c(=O)n(CC2CCCO2)c1O
InChIInChI=1S/C22H23N3O5/c1-3-29-22(28)16-8-4-5-9-19(16)24-12-18-14(2)17(11-23)20(26)25(21(18)27)13-15-7-6-10-30-15/h4-5,8-9,12,15,27H,3,6-7,10,13H2,1-2H3/b24-12+
InChIKeyIFKNJCMWCNNBSW-WYMPLXKRSA-N
MW409.44 g/mol
LogP2.84
Rot. Bonds6

About ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate

ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate (PubChem CID 135649358) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate
PubChem CID135649358
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nameethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccccc1/N=C/c1c(C)c(C#N)c(=O)n(CC2CCCO2)c1O
InChIInChI=1S/C22H23N3O5/c1-3-29-22(28)16-8-4-5-9-19(16)24-12-18-14(2)17(11-23)20(26)25(21(18)27)13-15-7-6-10-30-15/h4-5,8-9,12,15,27H,3,6-7,10,13H2,1-2H3/b24-12+
InChIKeyIFKNJCMWCNNBSW-WYMPLXKRSA-N
XLogP2.84
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 135669049
6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
CID 136752482
5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 135668881
6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135669196
2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate
CID 135623864
2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-pyridinyl]methylideneamino]benzamide
CID 135653601
5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
CID 27350358
6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 19116448
5-[[2-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 5080155
5-[(2-ethoxyphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135984275
5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 19116502
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135669043

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate?
The IUPAC name of ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate (CID 135649358) is ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate.
What is the SMILES notation for ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate?
The canonical SMILES for ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate is CCOC(=O)c1ccccc1/N=C/c1c(C)c(C#N)c(=O)n(CC2CCCO2)c1O.
What is the InChIKey of ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate?
The InChIKey is IFKNJCMWCNNBSW-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-29-22(28)16-8-4-5-9-19(16)24-12-18-14(2)17(11-23)20(26)25(21(18)27)13-15-7-6-10-30-15/h4-5,8-9,12,15,27H,3,6-7,10,13H2,1-2H3/b24-12+.
What are the key properties of ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate?
ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate has a molecular weight of 409.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate is sourced from PubChem (CID 135649358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).