2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide

C18H17N4O3+ — CID 4164274

IUPAC2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide
SMILESO=C(Cn1ccc2ccccc2c1=O)NCC(=O)Nc1cccc[nH+]1
InChIInChI=1S/C18H16N4O3/c23-16(21-15-7-3-4-9-19-15)11-20-17(24)12-22-10-8-13-5-1-2-6-14(13)18(22)25/h1-10H,11-12H2,(H,20,24)(H,19,21,23)/p+1
InChIKeyJAKPCDAIOWBBHM-UHFFFAOYSA-O
MW337.36 g/mol
LogP0.57
Rot. Bonds5

About 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide

2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide (PubChem CID 4164274) has the molecular formula C18H17N4O3+ and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide.

Molecular Properties

Compound Name2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide
PubChem CID4164274
Molecular FormulaC18H17N4O3+
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide
SMILESO=C(Cn1ccc2ccccc2c1=O)NCC(=O)Nc1cccc[nH+]1
InChIInChI=1S/C18H16N4O3/c23-16(21-15-7-3-4-9-19-15)11-20-17(24)12-22-10-8-13-5-1-2-6-14(13)18(22)25/h1-10H,11-12H2,(H,20,24)(H,19,21,23)/p+1
InChIKeyJAKPCDAIOWBBHM-UHFFFAOYSA-O
XLogP0.57
TPSA94.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15998064
N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15997084
2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 122174616
N-[3-(diethylamino)propyl]-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 22422688
N-(2,6-dimethylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354354
ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate
CID 46506023
N,N-diethyl-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46506298
N-[(2-methoxyphenyl)methyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 4171042
3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 46506285
N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 2095659
N-(3-iodophenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354432
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide?
The IUPAC name of 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide (CID 4164274) is 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide.
What is the SMILES notation for 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide?
The canonical SMILES for 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide is O=C(Cn1ccc2ccccc2c1=O)NCC(=O)Nc1cccc[nH+]1.
What is the InChIKey of 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide?
The InChIKey is JAKPCDAIOWBBHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N4O3/c23-16(21-15-7-3-4-9-19-15)11-20-17(24)12-22-10-8-13-5-1-2-6-14(13)18(22)25/h1-10H,11-12H2,(H,20,24)(H,19,21,23)/p+1.
What are the key properties of 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide?
2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide has a molecular weight of 337.36 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide is sourced from PubChem (CID 4164274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).