[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate

C23H23N3O5 — CID 7504474

IUPAC[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(=O)c2ccccc2[nH]1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H23N3O5/c1-15(31-23(29)20-14-21(27)18-4-2-3-5-19(18)25-20)22(28)24-16-6-8-17(9-7-16)26-10-12-30-13-11-26/h2-9,14-15H,10-13H2,1H3,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyZZTXKGGTBDUTEX-HNNXBMFYSA-N
MW421.45 g/mol
LogP2.55
Rot. Bonds5

About [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate (PubChem CID 7504474) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate
PubChem CID7504474
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(=O)c2ccccc2[nH]1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H23N3O5/c1-15(31-23(29)20-14-21(27)18-4-2-3-5-19(18)25-20)22(28)24-16-6-8-17(9-7-16)26-10-12-30-13-11-26/h2-9,14-15H,10-13H2,1H3,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyZZTXKGGTBDUTEX-HNNXBMFYSA-N
XLogP2.55
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7374502
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504312
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate
CID 7507129
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 7779372
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7261537
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7376547
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 42974506
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324450
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324452
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504524

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate (CID 7504474) is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate is C[C@H](OC(=O)c1cc(=O)c2ccccc2[nH]1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is ZZTXKGGTBDUTEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15(31-23(29)20-14-21(27)18-4-2-3-5-19(18)25-20)22(28)24-16-6-8-17(9-7-16)26-10-12-30-13-11-26/h2-9,14-15H,10-13H2,1H3,(H,24,28)(H,25,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate?
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 7504474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).