2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid

C16H18N2O3 — CID 62689067

IUPAC2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C16H18N2O3/c19-15(20)8-11-4-3-7-18(10-11)14-9-12-5-1-2-6-13(12)16(21)17-14/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,17,21)(H,19,20)
InChIKeyNGEYNPJWNIWKPT-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.22
Rot. Bonds3

About 2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid

2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid (PubChem CID 62689067) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid
PubChem CID62689067
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C16H18N2O3/c19-15(20)8-11-4-3-7-18(10-11)14-9-12-5-1-2-6-13(12)16(21)17-14/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,17,21)(H,19,20)
InChIKeyNGEYNPJWNIWKPT-UHFFFAOYSA-N
XLogP2.22
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one
CID 102986196
3-[3-(methylamino)piperidin-1-yl]-2H-isoquinolin-1-one
CID 55084279
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one
CID 115314734
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one
CID 63310153
3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one
CID 22931194
2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid
CID 66443140
3-[3-(hydroxymethyl)-4-propylpiperazin-1-yl]-2H-isoquinolin-1-one
CID 22931250
3-piperazin-1-yl-2H-isoquinolin-1-one
CID 54939199
3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one
CID 22931113
3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid
CID 63147110
2-(1-pyrimidin-2-ylpiperidin-3-yl)acetic acid
CID 62690962
2-[1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidin-3-yl]acetic acid
CID 136958773

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid (CID 62689067) is 2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(c2cc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of 2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid?
The InChIKey is NGEYNPJWNIWKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-15(20)8-11-4-3-7-18(10-11)14-9-12-5-1-2-6-13(12)16(21)17-14/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,17,21)(H,19,20).
What are the key properties of 2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid?
2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid has a molecular weight of 286.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 62689067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).