[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate

C20H16N4O4 — CID 9061930

IUPAC[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate
SMILESC[C@H](OC(=O)c1cccc2cccnc12)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C20H16N4O4/c1-11(18(25)22-13-7-8-15-16(10-13)24-20(27)23-15)28-19(26)14-6-2-4-12-5-3-9-21-17(12)14/h2-11H,1H3,(H,22,25)(H2,23,24,27)/t11-/m0/s1
InChIKeyDYBDOHJTPJUOHD-NSHDSACASA-N
MW376.37 g/mol
LogP2.59
Rot. Bonds4

About [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate

[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate (PubChem CID 9061930) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate
PubChem CID9061930
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate
SMILESC[C@H](OC(=O)c1cccc2cccnc12)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C20H16N4O4/c1-11(18(25)22-13-7-8-15-16(10-13)24-20(27)23-15)28-19(26)14-6-2-4-12-5-3-9-21-17(12)14/h2-11H,1H3,(H,22,25)(H2,23,24,27)/t11-/m0/s1
InChIKeyDYBDOHJTPJUOHD-NSHDSACASA-N
XLogP2.59
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383040
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061835
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoxaline-6-carboxylate
CID 8890074
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091777
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549941
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000228
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 1H-indazole-3-carboxylate
CID 45356093
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061886
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] thiophene-3-carboxylate
CID 9383473
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062786
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate
CID 9061879
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate
CID 9063294

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate (CID 9061930) is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate is C[C@H](OC(=O)c1cccc2cccnc12)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate?
The InChIKey is DYBDOHJTPJUOHD-NSHDSACASA-N. The full InChI is InChI=1S/C20H16N4O4/c1-11(18(25)22-13-7-8-15-16(10-13)24-20(27)23-15)28-19(26)14-6-2-4-12-5-3-9-21-17(12)14/h2-11H,1H3,(H,22,25)(H2,23,24,27)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate?
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate has a molecular weight of 376.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoline-8-carboxylate is sourced from PubChem (CID 9061930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).