[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C18H20ClN3O5 — CID 7572669

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)cn1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C18H20ClN3O5/c1-10(22-16(24)12-4-2-3-5-13(12)17(22)25)18(26)27-9-15(23)21-14-7-6-11(19)8-20-14/h6-8,10,12-13H,2-5,9H2,1H3,(H,20,21,23)/t10-,12-,13+/m0/s1
InChIKeyAHCGJNCSFNUVGN-WCFLWFBJSA-N
MW393.83 g/mol
LogP1.78
Rot. Bonds5

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 7572669) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID7572669
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)cn1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C18H20ClN3O5/c1-10(22-16(24)12-4-2-3-5-13(12)17(22)25)18(26)27-9-15(23)21-14-7-6-11(19)8-20-14/h6-8,10,12-13H,2-5,9H2,1H3,(H,20,21,23)/t10-,12-,13+/m0/s1
InChIKeyAHCGJNCSFNUVGN-WCFLWFBJSA-N
XLogP1.78
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate with MolForge

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Related Compounds

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 6597925
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324128
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572564
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572649
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846016
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846015
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572511
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909829
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55323948
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55941638
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846732
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572657

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 7572669) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is C[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)cn1)N1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is AHCGJNCSFNUVGN-WCFLWFBJSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-10(22-16(24)12-4-2-3-5-13(12)17(22)25)18(26)27-9-15(23)21-14-7-6-11(19)8-20-14/h6-8,10,12-13H,2-5,9H2,1H3,(H,20,21,23)/t10-,12-,13+/m0/s1.
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 393.83 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7572669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).