[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

C19H21Cl2N3O5 — CID 6597925

IUPAC[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
SMILESCc1nc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2N3O5/c1-9-13(20)7-14(21)16(22-9)23-15(25)8-29-19(28)10(2)24-17(26)11-5-3-4-6-12(11)18(24)27/h7,10-12H,3-6,8H2,1-2H3,(H,22,23,25)/t10-,11+,12+/m1/s1
InChIKeyQUEFMKBLBYENJA-WOPDTQHZSA-N
MW442.30 g/mol
LogP2.74
Rot. Bonds5

About [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

[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 (PubChem CID 6597925) has the molecular formula C19H21Cl2N3O5 and a molecular weight of 442.30 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6597925
Molecular FormulaC19H21Cl2N3O5
Molecular Weight442.30 g/mol
Exact Mass441.09
IUPAC Name[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
SMILESCc1nc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2N3O5/c1-9-13(20)7-14(21)16(22-9)23-15(25)8-29-19(28)10(2)24-17(26)11-5-3-4-6-12(11)18(24)27/h7,10-12H,3-6,8H2,1-2H3,(H,22,23,25)/t10-,11+,12+/m1/s1
InChIKeyQUEFMKBLBYENJA-WOPDTQHZSA-N
XLogP2.74
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4687110
[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
[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
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324128
[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-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
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572564
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572657
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847145
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8934344
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572671
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572517

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(Cl)cc1Cl.
What is the InChIKey of [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?
The InChIKey is QUEFMKBLBYENJA-WOPDTQHZSA-N. The full InChI is InChI=1S/C19H21Cl2N3O5/c1-9-13(20)7-14(21)16(22-9)23-15(25)8-29-19(28)10(2)24-17(26)11-5-3-4-6-12(11)18(24)27/h7,10-12H,3-6,8H2,1-2H3,(H,22,23,25)/t10-,11+,12+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 442.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 6597925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).