1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid

C16H15N3O4 — CID 123898378

IUPAC1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)CC1C(=O)O)c1cncc2ccccc12
InChIInChI=1S/C16H15N3O4/c1-9(12-8-17-7-10-4-2-3-5-11(10)12)18-16(23)19-13(15(21)22)6-14(19)20/h2-5,7-9,13H,6H2,1H3,(H,18,23)(H,21,22)
InChIKeyBUIBXGUEGVHZDN-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.69
Rot. Bonds3

About 1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid

1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 123898378) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
PubChem CID123898378
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)CC1C(=O)O)c1cncc2ccccc12
InChIInChI=1S/C16H15N3O4/c1-9(12-8-17-7-10-4-2-3-5-11(10)12)18-16(23)19-13(15(21)22)6-14(19)20/h2-5,7-9,13H,6H2,1H3,(H,18,23)(H,21,22)
InChIKeyBUIBXGUEGVHZDN-UHFFFAOYSA-N
XLogP1.69
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 123788534
1-(1-naphthalen-1-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 15920376
4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid
CID 68602588
(2S)-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid
CID 11951050
2-[(Z)-1,2-diaminoethenyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 174176847
(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 144899665
2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid
CID 104504257
(1R)-1-isoquinolin-4-ylethanol
CID 102064621
(3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid
CID 104504331
2-isoquinolin-4-ylbutanoic acid
CID 63940915
2-cyano-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 144900037
methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate
CID 104504264

Frequently Asked Questions

What is the IUPAC name of 1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid (CID 123898378) is 1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid is CC(NC(=O)N1C(=O)CC1C(=O)O)c1cncc2ccccc12.
What is the InChIKey of 1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is BUIBXGUEGVHZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-9(12-8-17-7-10-4-2-3-5-11(10)12)18-16(23)19-13(15(21)22)6-14(19)20/h2-5,7-9,13H,6H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid has a molecular weight of 313.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123898378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).