[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate

C26H20ClN3O4 — CID 30803713

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C26H20ClN3O4/c1-15(25(32)29-17-12-10-16(11-13-17)24(28)31)34-26(33)20-14-23(19-7-2-4-8-21(19)27)30-22-9-5-3-6-18(20)22/h2-15H,1H3,(H2,28,31)(H,29,32)/t15-/m0/s1
InChIKeyDDWFIABVQCSMAP-HNNXBMFYSA-N
MW473.92 g/mol
LogP4.84
Rot. Bonds6

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate (PubChem CID 30803713) has the molecular formula C26H20ClN3O4 and a molecular weight of 473.92 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
PubChem CID30803713
Molecular FormulaC26H20ClN3O4
Molecular Weight473.92 g/mol
Exact Mass473.11
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C26H20ClN3O4/c1-15(25(32)29-17-12-10-16(11-13-17)24(28)31)34-26(33)20-14-23(19-7-2-4-8-21(19)27)30-22-9-5-3-6-18(20)22/h2-15H,1H3,(H2,28,31)(H,29,32)/t15-/m0/s1
InChIKeyDDWFIABVQCSMAP-HNNXBMFYSA-N
XLogP4.84
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 30394729
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2551522
(1-amino-1-oxopropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 18076503
(1-oxo-1-phenylpropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 5182622
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 7765896
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 7765895
[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23931100
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468200
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 6914942
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23795982

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate (CID 30803713) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate is C[C@H](OC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is DDWFIABVQCSMAP-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H20ClN3O4/c1-15(25(32)29-17-12-10-16(11-13-17)24(28)31)34-26(33)20-14-23(19-7-2-4-8-21(19)27)30-22-9-5-3-6-18(20)22/h2-15H,1H3,(H2,28,31)(H,29,32)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 473.92 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 30803713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).