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

C20H17Cl2N3O5 — CID 2998074

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O5/c1-11(18(27)24-17-15(22)9-12(21)10-23-17)30-16(26)7-4-8-25-19(28)13-5-2-3-6-14(13)20(25)29/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,23,24,27)
InChIKeyVYEFQWFBPYIWIA-UHFFFAOYSA-N
MW450.28 g/mol
LogP3.34
Rot. Bonds7

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

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 2998074) has the molecular formula C20H17Cl2N3O5 and a molecular weight of 450.28 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID2998074
Molecular FormulaC20H17Cl2N3O5
Molecular Weight450.28 g/mol
Exact Mass449.05
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O5/c1-11(18(27)24-17-15(22)9-12(21)10-23-17)30-16(26)7-4-8-25-19(28)13-5-2-3-6-14(13)20(25)29/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,23,24,27)
InChIKeyVYEFQWFBPYIWIA-UHFFFAOYSA-N
XLogP3.34
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

N-(5-chloropyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 669851
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2102827
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 2375965
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2377530
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 3931605
[1-[(3,5-Dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4401872
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 5192547
ethyl 4-{1-[(5-chloropyridin-2-yl)amino]-3-oxo-2,3-dihydro-1H-isoindol-2-yl}piperidine-1-carboxylate
CID 5308415
[1-[(5-Chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 16536922
[2-[(3,5-dichloropyridin-2-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2340556
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-benzamidoacetate
CID 2625357
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 4787154

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 2998074) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate is CC(OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is VYEFQWFBPYIWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O5/c1-11(18(27)24-17-15(22)9-12(21)10-23-17)30-16(26)7-4-8-25-19(28)13-5-2-3-6-14(13)20(25)29/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,23,24,27).
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 450.28 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 2998074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).