3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide

C16H17N3O4 — CID 166265827

IUPAC3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide
SMILESCC(C(=O)N1CC(O)(C(N)=O)C1)n1ccc2ccccc2c1=O
InChIInChI=1S/C16H17N3O4/c1-10(13(20)18-8-16(23,9-18)15(17)22)19-7-6-11-4-2-3-5-12(11)14(19)21/h2-7,10,23H,8-9H2,1H3,(H2,17,22)
InChIKeyRILGBOCUEDWQIM-UHFFFAOYSA-N
MW315.33 g/mol
LogP-0.38
Rot. Bonds3

About 3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide

3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide (PubChem CID 166265827) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide
PubChem CID166265827
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide
SMILESCC(C(=O)N1CC(O)(C(N)=O)C1)n1ccc2ccccc2c1=O
InChIInChI=1S/C16H17N3O4/c1-10(13(20)18-8-16(23,9-18)15(17)22)19-7-6-11-4-2-3-5-12(11)14(19)21/h2-7,10,23H,8-9H2,1H3,(H2,17,22)
InChIKeyRILGBOCUEDWQIM-UHFFFAOYSA-N
XLogP-0.38
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid
CID 82151708
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(2S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2-(1-oxoisoquinolin-2-yl)propanamide
CID 100742854
2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide
CID 124883731
2-(1-oxoisoquinolin-2-yl)propanenitrile
CID 13210714
2-[1-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-1-oxopropan-2-yl]isoquinolin-1-one
CID 138057570
2-[(2S)-2-aminopropyl]isoquinolin-1-one
CID 103934884
(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 16742579
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CID 117099807
(2R)-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(1-oxoisoquinolin-2-yl)propanamide
CID 100742903
N-(4-cyanopiperidin-3-yl)-2-(1-oxoisoquinolin-2-yl)propanamide
CID 166298818
2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid
CID 69325971

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide?
The IUPAC name of 3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide (CID 166265827) is 3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide.
What is the SMILES notation for 3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide?
The canonical SMILES for 3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide is CC(C(=O)N1CC(O)(C(N)=O)C1)n1ccc2ccccc2c1=O.
What is the InChIKey of 3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide?
The InChIKey is RILGBOCUEDWQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10(13(20)18-8-16(23,9-18)15(17)22)19-7-6-11-4-2-3-5-12(11)14(19)21/h2-7,10,23H,8-9H2,1H3,(H2,17,22).
What are the key properties of 3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide?
3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide has a molecular weight of 315.33 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide is sourced from PubChem (CID 166265827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).