N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide

C25H26N4O4 — CID 6724000

IUPACN-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@H](CO)NC(=O)c3ccc4ccccc4n3)CC2)cc1
InChIInChI=1S/C25H26N4O4/c1-17(31)18-6-9-20(10-7-18)28-12-14-29(15-13-28)25(33)23(16-30)27-24(32)22-11-8-19-4-2-3-5-21(19)26-22/h2-11,23,30H,12-16H2,1H3,(H,27,32)/t23-/m0/s1
InChIKeyLMFMZASRHFXGCZ-QHCPKHFHSA-N
MW446.51 g/mol
LogP1.88
Rot. Bonds6

About N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide

N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide (PubChem CID 6724000) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
PubChem CID6724000
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@H](CO)NC(=O)c3ccc4ccccc4n3)CC2)cc1
InChIInChI=1S/C25H26N4O4/c1-17(31)18-6-9-20(10-7-18)28-12-14-29(15-13-28)25(33)23(16-30)27-24(32)22-11-8-19-4-2-3-5-21(19)26-22/h2-11,23,30H,12-16H2,1H3,(H,27,32)/t23-/m0/s1
InChIKeyLMFMZASRHFXGCZ-QHCPKHFHSA-N
XLogP1.88
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]quinoline-2-carboxamide
CID 6723977
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2,2-diphenylacetamide
CID 6723193
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 35012736
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 4660034
[(2R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 30475476
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]quinoline-4-carboxamide
CID 3276520
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 6724640
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6416152
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 6724834
N-[3-hydroxy-1-oxo-1-(1,2,4-triazol-4-ylamino)propan-2-yl]quinoline-2-carboxamide
CID 3420478
N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 5096107
ethyl 4-[3-hydroxy-2-[(4-methoxyquinoline-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 22184871

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide (CID 6724000) is N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide is CC(=O)c1ccc(N2CCN(C(=O)[C@H](CO)NC(=O)c3ccc4ccccc4n3)CC2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide?
The InChIKey is LMFMZASRHFXGCZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-17(31)18-6-9-20(10-7-18)28-12-14-29(15-13-28)25(33)23(16-30)27-24(32)22-11-8-19-4-2-3-5-21(19)26-22/h2-11,23,30H,12-16H2,1H3,(H,27,32)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide?
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 6724000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).