N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide

C22H16N6O2 — CID 110413329

IUPACN-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
SMILESO=C(NCc1cc2ccccc2[nH]c1=O)c1ccc(-c2nnc3ncccn23)cc1
InChIInChI=1S/C22H16N6O2/c29-20(24-13-17-12-16-4-1-2-5-18(16)25-21(17)30)15-8-6-14(7-9-15)19-26-27-22-23-10-3-11-28(19)22/h1-12H,13H2,(H,24,29)(H,25,30)
InChIKeyONCHAEHMKALYBZ-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.56
Rot. Bonds4

About N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide

N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide (PubChem CID 110413329) has the molecular formula C22H16N6O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound NameN-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
PubChem CID110413329
Molecular FormulaC22H16N6O2
Molecular Weight396.41 g/mol
Exact Mass396.13
IUPAC NameN-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
SMILESO=C(NCc1cc2ccccc2[nH]c1=O)c1ccc(-c2nnc3ncccn23)cc1
InChIInChI=1S/C22H16N6O2/c29-20(24-13-17-12-16-4-1-2-5-18(16)25-21(17)30)15-8-6-14(7-9-15)19-26-27-22-23-10-3-11-28(19)22/h1-12H,13H2,(H,24,29)(H,25,30)
InChIKeyONCHAEHMKALYBZ-UHFFFAOYSA-N
XLogP2.56
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300421
N-[(2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbenzamide
CID 110324311
N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110617839
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110427025
N-(4-fluorophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300429
N-[2-(2-oxo-1H-quinolin-3-yl)ethyl]-4-phenylbenzamide
CID 110325649
N-[(2-oxo-1H-quinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110324306
6-oxo-N-[(2-oxo-1H-quinolin-3-yl)methyl]-1H-pyridazine-3-carboxamide
CID 110662606
N-[(2-oxo-1H-quinolin-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110608823
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]pyridine-4-carboxamide
CID 84510401
N-(2,4-difluorophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300473
N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110618549

Frequently Asked Questions

What is the IUPAC name of N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The IUPAC name of N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide (CID 110413329) is N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide.
What is the SMILES notation for N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The canonical SMILES for N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide is O=C(NCc1cc2ccccc2[nH]c1=O)c1ccc(-c2nnc3ncccn23)cc1.
What is the InChIKey of N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The InChIKey is ONCHAEHMKALYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2/c29-20(24-13-17-12-16-4-1-2-5-18(16)25-21(17)30)15-8-6-14(7-9-15)19-26-27-22-23-10-3-11-28(19)22/h1-12H,13H2,(H,24,29)(H,25,30).
What are the key properties of N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide has a molecular weight of 396.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 110413329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).