2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide

C25H22N4O3 — CID 46443064

IUPAC2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)c3cc(-c4ccco4)nc4ccccc34)cc2)CCN1
InChIInChI=1S/C25H22N4O3/c30-24-16-29(12-11-26-24)18-9-7-17(8-10-18)15-27-25(31)20-14-22(23-6-3-13-32-23)28-21-5-2-1-4-19(20)21/h1-10,13-14H,11-12,15-16H2,(H,26,30)(H,27,31)
InChIKeyWGEVNFFSRVHFHV-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.36
Rot. Bonds5

About 2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide

2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide (PubChem CID 46443064) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide
PubChem CID46443064
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)c3cc(-c4ccco4)nc4ccccc34)cc2)CCN1
InChIInChI=1S/C25H22N4O3/c30-24-16-29(12-11-26-24)18-9-7-17(8-10-18)15-27-25(31)20-14-22(23-6-3-13-32-23)28-21-5-2-1-4-19(20)21/h1-10,13-14H,11-12,15-16H2,(H,26,30)(H,27,31)
InChIKeyWGEVNFFSRVHFHV-UHFFFAOYSA-N
XLogP3.36
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]quinoline-4-carboxamide
CID 39004028
1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38285248
2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide
CID 55664223
N-[(2-fluorophenyl)methyl]-2-(furan-2-yl)quinoline-4-carboxamide
CID 4847591
2-(furan-2-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]quinoline-4-carboxamide
CID 39515438
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-(furan-2-yl)quinoline-4-carboxamide
CID 55621271
2-(furan-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
CID 42749451
2-(furan-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide
CID 78813275
N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 38314914
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2-(furan-2-yl)quinoline-4-carboxamide
CID 52505811
N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(furan-2-yl)quinoline-4-carboxamide
CID 52505812
2-(furan-2-yl)-N-(2-hydroxypropyl)quinoline-4-carboxamide
CID 78800391

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide (CID 46443064) is 2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide is O=C1CN(c2ccc(CNC(=O)c3cc(-c4ccco4)nc4ccccc34)cc2)CCN1.
What is the InChIKey of 2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide?
The InChIKey is WGEVNFFSRVHFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c30-24-16-29(12-11-26-24)18-9-7-17(8-10-18)15-27-25(31)20-14-22(23-6-3-13-32-23)28-21-5-2-1-4-19(20)21/h1-10,13-14H,11-12,15-16H2,(H,26,30)(H,27,31).
What are the key properties of 2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide?
2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 46443064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).