1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid

C19H22N2O5 — CID 119251077

IUPAC1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C19H22N2O5/c1-13(22)21-9-6-14-4-2-3-5-15(14)16(21)12-17(23)20-10-7-19(26,8-11-20)18(24)25/h2-6,9,16,26H,7-8,10-12H2,1H3,(H,24,25)
InChIKeySUQXJZFYPDREHZ-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.39
Rot. Bonds3

About 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid

1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 119251077) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID119251077
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C19H22N2O5/c1-13(22)21-9-6-14-4-2-3-5-15(14)16(21)12-17(23)20-10-7-19(26,8-11-20)18(24)25/h2-6,9,16,26H,7-8,10-12H2,1H3,(H,24,25)
InChIKeySUQXJZFYPDREHZ-UHFFFAOYSA-N
XLogP1.39
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9082793
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 51868685
(2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid
CID 125150012
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 17463588
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355105
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119261136
(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide
CID 94441031
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 43034864
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22109935
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9092893
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355632
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 43054540

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid (CID 119251077) is 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid is CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCC(O)(C(=O)O)CC1.
What is the InChIKey of 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is SUQXJZFYPDREHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-13(22)21-9-6-14-4-2-3-5-15(14)16(21)12-17(23)20-10-7-19(26,8-11-20)18(24)25/h2-6,9,16,26H,7-8,10-12H2,1H3,(H,24,25).
What are the key properties of 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 119251077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).