2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid

C21H24N2O4 — CID 58565088

IUPAC2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)c[nH]c1=O)C(=O)C1CC1
InChIInChI=1S/C21H24N2O4/c1-3-23(21(27)15-5-6-15)12-16-8-13(2)4-7-17(16)18-9-14(10-19(24)25)11-22-20(18)26/h4,7-9,11,15H,3,5-6,10,12H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyWSMQZETVQCQPSC-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.74
Rot. Bonds7

About 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid

2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid (PubChem CID 58565088) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid
PubChem CID58565088
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)c[nH]c1=O)C(=O)C1CC1
InChIInChI=1S/C21H24N2O4/c1-3-23(21(27)15-5-6-15)12-16-8-13(2)4-7-17(16)18-9-14(10-19(24)25)11-22-20(18)26/h4,7-9,11,15H,3,5-6,10,12H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyWSMQZETVQCQPSC-UHFFFAOYSA-N
XLogP2.74
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid (CID 58565088) is 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid is CCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)c[nH]c1=O)C(=O)C1CC1.
What is the InChIKey of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid?
The InChIKey is WSMQZETVQCQPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-23(21(27)15-5-6-15)12-16-8-13(2)4-7-17(16)18-9-14(10-19(24)25)11-22-20(18)26/h4,7-9,11,15H,3,5-6,10,12H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid?
2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid has a molecular weight of 368.43 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-6-oxo-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 58565088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).