[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

C20H14ClN3O3 — CID 9009589

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H14ClN3O3/c1-12(19(25)24-16-8-4-2-6-13(16)11-22)27-20(26)15-10-18(21)23-17-9-5-3-7-14(15)17/h2-10,12H,1H3,(H,24,25)/t12-/m0/s1
InChIKeyVUEKPRXRSUSSJK-LBPRGKRZSA-N
MW379.80 g/mol
LogP3.94
Rot. Bonds4

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009589) has the molecular formula C20H14ClN3O3 and a molecular weight of 379.80 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
PubChem CID9009589
Molecular FormulaC20H14ClN3O3
Molecular Weight379.80 g/mol
Exact Mass379.07
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H14ClN3O3/c1-12(19(25)24-16-8-4-2-6-13(16)11-22)27-20(26)15-10-18(21)23-17-9-5-3-7-14(15)17/h2-10,12H,1H3,(H,24,25)/t12-/m0/s1
InChIKeyVUEKPRXRSUSSJK-LBPRGKRZSA-N
XLogP3.94
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739128
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009627
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009629
[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009511
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739165
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009567
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753085
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009492
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764233
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (CID 9009589) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is C[C@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The InChIKey is VUEKPRXRSUSSJK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H14ClN3O3/c1-12(19(25)24-16-8-4-2-6-13(16)11-22)27-20(26)15-10-18(21)23-17-9-5-3-7-14(15)17/h2-10,12H,1H3,(H,24,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate has a molecular weight of 379.80 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).