ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate

C25H21N3O5 — CID 108755465

IUPACethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c1
InChIInChI=1S/C25H21N3O5/c1-2-33-25(32)18-10-12-26-21(15-18)27-22(29)17-8-9-19-20(14-17)24(31)28(23(19)30)13-11-16-6-4-3-5-7-16/h3-10,12,14-15H,2,11,13H2,1H3,(H,26,27,29)
InChIKeyJDVOPNCKTKLCHR-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.35
Rot. Bonds7

About ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate

ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate (PubChem CID 108755465) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate
PubChem CID108755465
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Nameethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c1
InChIInChI=1S/C25H21N3O5/c1-2-33-25(32)18-10-12-26-21(15-18)27-22(29)17-8-9-19-20(14-17)24(31)28(23(19)30)13-11-16-6-4-3-5-7-16/h3-10,12,14-15H,2,11,13H2,1H3,(H,26,27,29)
InChIKeyJDVOPNCKTKLCHR-UHFFFAOYSA-N
XLogP3.35
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate with MolForge

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Related Compounds

N-(3-methyl-2-pyridinyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 35032203
2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 2484796
N-(4-acetamidophenyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 27648770
ethyl 2-[(3-methylbenzoyl)amino]pyridine-4-carboxylate
CID 108731954
propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 27000100
N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 108767782
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate
CID 108755491
N-[2-(dimethylamino)-2-oxoethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26442861
ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]-(2-methoxyethyl)amino]acetate
CID 71895374
[2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 40988751
ethyl 2-(pyridine-3-carbonylamino)pyridine-4-carboxylate
CID 108755424
N-[4-(difluoromethoxy)phenyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 34033080

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate (CID 108755465) is ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate is CCOC(=O)c1ccnc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c1.
What is the InChIKey of ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate?
The InChIKey is JDVOPNCKTKLCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-2-33-25(32)18-10-12-26-21(15-18)27-22(29)17-8-9-19-20(14-17)24(31)28(23(19)30)13-11-16-6-4-3-5-7-16/h3-10,12,14-15H,2,11,13H2,1H3,(H,26,27,29).
What are the key properties of ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate?
ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 108755465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).