[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C21H19Cl2N3O5 — CID 5192547

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19Cl2N3O5/c1-11(2)7-16(26-19(28)13-5-3-4-6-14(13)20(26)29)21(30)31-10-17(27)25-18-15(23)8-12(22)9-24-18/h3-6,8-9,11,16H,7,10H2,1-2H3,(H,24,25,27)
InChIKeyXLLJHKYGJXLJTH-UHFFFAOYSA-N
MW464.31 g/mol
LogP3.58
Rot. Bonds7

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 5192547) has the molecular formula C21H19Cl2N3O5 and a molecular weight of 464.31 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID5192547
Molecular FormulaC21H19Cl2N3O5
Molecular Weight464.31 g/mol
Exact Mass463.07
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19Cl2N3O5/c1-11(2)7-16(26-19(28)13-5-3-4-6-14(13)20(26)29)21(30)31-10-17(27)25-18-15(23)8-12(22)9-24-18/h3-6,8-9,11,16H,7,10H2,1-2H3,(H,24,25,27)
InChIKeyXLLJHKYGJXLJTH-UHFFFAOYSA-N
XLogP3.58
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 5192547) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is XLLJHKYGJXLJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O5/c1-11(2)7-16(26-19(28)13-5-3-4-6-14(13)20(26)29)21(30)31-10-17(27)25-18-15(23)8-12(22)9-24-18/h3-6,8-9,11,16H,7,10H2,1-2H3,(H,24,25,27).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 464.31 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 5192547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).