ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate

C22H23N3O5 — CID 108755491

IUPACethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H23N3O5/c1-4-30-22(29)14-9-10-23-18(12-14)24-19(26)17(11-13(2)3)25-20(27)15-7-5-6-8-16(15)21(25)28/h5-10,12-13,17H,4,11H2,1-3H3,(H,23,24,26)
InChIKeyGFWAVASJBJTNFB-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.91
Rot. Bonds7

About ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate (PubChem CID 108755491) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate
PubChem CID108755491
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nameethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H23N3O5/c1-4-30-22(29)14-9-10-23-18(12-14)24-19(26)17(11-13(2)3)25-20(27)15-7-5-6-8-16(15)21(25)28/h5-10,12-13,17H,4,11H2,1-3H3,(H,23,24,26)
InChIKeyGFWAVASJBJTNFB-UHFFFAOYSA-N
XLogP2.91
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19167960
2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19169319
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2420991
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethylphenyl)-4-methylpentanamide
CID 7067644
ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate
CID 108755465
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787603
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-methoxy-1,3-thiazol-2-yl)-4-methylpentanamide
CID 100753875
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
CID 7334705
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-naphthalen-2-ylpentanamide
CID 4070544
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylpentanamide
CID 8714159
(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1217246
2-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)-4-methylpentanamide
CID 19167534

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate (CID 108755491) is ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate is CCOC(=O)c1ccnc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate?
The InChIKey is GFWAVASJBJTNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-30-22(29)14-9-10-23-18(12-14)24-19(26)17(11-13(2)3)25-20(27)15-7-5-6-8-16(15)21(25)28/h5-10,12-13,17H,4,11H2,1-3H3,(H,23,24,26).
What are the key properties of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate?
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 108755491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).