4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide

C23H25N5O3 — CID 55972180

IUPAC4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCCOc1ccc2c(c1)CCC(=O)N2)NCc1cccc(Cn2cncn2)c1
InChIInChI=1S/C23H25N5O3/c29-22(25-13-17-3-1-4-18(11-17)14-28-16-24-15-26-28)5-2-10-31-20-7-8-21-19(12-20)6-9-23(30)27-21/h1,3-4,7-8,11-12,15-16H,2,5-6,9-10,13-14H2,(H,25,29)(H,27,30)
InChIKeyNPIHOFBQYDEYMI-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.69
Rot. Bonds9

About 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide

4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 55972180) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID55972180
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCCOc1ccc2c(c1)CCC(=O)N2)NCc1cccc(Cn2cncn2)c1
InChIInChI=1S/C23H25N5O3/c29-22(25-13-17-3-1-4-18(11-17)14-28-16-24-15-26-28)5-2-10-31-20-7-8-21-19(12-20)6-9-23(30)27-21/h1,3-4,7-8,11-12,15-16H,2,5-6,9-10,13-14H2,(H,25,29)(H,27,30)
InChIKeyNPIHOFBQYDEYMI-UHFFFAOYSA-N
XLogP2.69
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55596350
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[(3-phenoxyphenyl)methyl]butanamide
CID 55688683
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[3-(piperidin-1-ylmethyl)phenyl]butanamide
CID 55674201
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55971867
methyl N-[4-[[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]methyl]phenyl]carbamate
CID 55963525
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
N-(3-imidazol-1-ylpropyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 78852316
N-[2-(methylamino)ethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119501892
2-(3,4-dichlorophenoxy)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55867604
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55780980
N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 95349499

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide (CID 55972180) is 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide is O=C(CCCOc1ccc2c(c1)CCC(=O)N2)NCc1cccc(Cn2cncn2)c1.
What is the InChIKey of 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is NPIHOFBQYDEYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c29-22(25-13-17-3-1-4-18(11-17)14-28-16-24-15-26-28)5-2-10-31-20-7-8-21-19(12-20)6-9-23(30)27-21/h1,3-4,7-8,11-12,15-16H,2,5-6,9-10,13-14H2,(H,25,29)(H,27,30).
What are the key properties of 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 419.49 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 55972180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).