[1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate

C25H21N3O3 — CID 55352331

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate
SMILESCC(OC(=O)c1cc(-c2ccncc2)nc2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C25H21N3O3/c1-17(24(29)27-16-18-7-3-2-4-8-18)31-25(30)21-15-23(19-11-13-26-14-12-19)28-22-10-6-5-9-20(21)22/h2-15,17H,16H2,1H3,(H,27,29)
InChIKeyMHRFZEQTGFVCEG-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.16
Rot. Bonds6

About [1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate

[1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate (PubChem CID 55352331) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate
PubChem CID55352331
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate
SMILESCC(OC(=O)c1cc(-c2ccncc2)nc2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C25H21N3O3/c1-17(24(29)27-16-18-7-3-2-4-8-18)31-25(30)21-15-23(19-11-13-26-14-12-19)28-22-10-6-5-9-20(21)22/h2-15,17H,16H2,1H3,(H,27,29)
InChIKeyMHRFZEQTGFVCEG-UHFFFAOYSA-N
XLogP4.16
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 30339118
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7395378
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009492
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135788920
N-benzyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 757748
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739186
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 46626383
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 30340313
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906
[1-(benzylamino)-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693529
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7395332

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate (CID 55352331) is [1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate is CC(OC(=O)c1cc(-c2ccncc2)nc2ccccc12)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate?
The InChIKey is MHRFZEQTGFVCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-17(24(29)27-16-18-7-3-2-4-8-18)31-25(30)21-15-23(19-11-13-26-14-12-19)28-22-10-6-5-9-20(21)22/h2-15,17H,16H2,1H3,(H,27,29).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate?
[1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate is sourced from PubChem (CID 55352331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).