[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

C19H16ClN3O5 — CID 9310574

IUPAC[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)Cc2ccccc2C1=O)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C19H16ClN3O5/c1-11(18(26)22-14-7-4-8-21-17(14)20)28-16(25)10-23-15(24)9-12-5-2-3-6-13(12)19(23)27/h2-8,11H,9-10H2,1H3,(H,22,26)/t11-/m0/s1
InChIKeyXZLNUDURBHCUOW-NSHDSACASA-N
MW401.81 g/mol
LogP1.83
Rot. Bonds5

About [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (PubChem CID 9310574) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
PubChem CID9310574
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)Cc2ccccc2C1=O)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C19H16ClN3O5/c1-11(18(26)22-14-7-4-8-21-17(14)20)28-16(25)10-23-15(24)9-12-5-2-3-6-13(12)19(23)27/h2-8,11H,9-10H2,1H3,(H,22,26)/t11-/m0/s1
InChIKeyXZLNUDURBHCUOW-NSHDSACASA-N
XLogP1.83
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310593
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310576
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310558
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 9064675
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 55418195
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308330
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308353
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 55418321
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 8973487
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8956074
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763591
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763681

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (CID 9310574) is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.
What is the SMILES notation for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The canonical SMILES for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is C[C@H](OC(=O)CN1C(=O)Cc2ccccc2C1=O)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The InChIKey is XZLNUDURBHCUOW-NSHDSACASA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-11(18(26)22-14-7-4-8-21-17(14)20)28-16(25)10-23-15(24)9-12-5-2-3-6-13(12)19(23)27/h2-8,11H,9-10H2,1H3,(H,22,26)/t11-/m0/s1.
What are the key properties of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate has a molecular weight of 401.81 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 9310574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).