2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C23H22N2O4 — CID 119212642

IUPAC2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C23H22N2O4/c1-15(26)24-12-10-16-6-2-4-8-18(16)20(24)14-21(27)25-13-11-17-7-3-5-9-19(17)22(25)23(28)29/h2-10,12,20,22H,11,13-14H2,1H3,(H,28,29)
InChIKeyLMKHWZIGTUURAA-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.16
Rot. Bonds3

About 2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212642) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212642
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C23H22N2O4/c1-15(26)24-12-10-16-6-2-4-8-18(16)20(24)14-21(27)25-13-11-17-7-3-5-9-19(17)22(25)23(28)29/h2-10,12,20,22H,11,13-14H2,1H3,(H,28,29)
InChIKeyLMKHWZIGTUURAA-UHFFFAOYSA-N
XLogP3.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195744
(3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid
CID 125133010
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide
CID 51936199
1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251077
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 42924303
2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 51229040
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 43059269
(2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid
CID 125150012
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone
CID 94486974
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
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9081455

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212642) is 2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is LMKHWZIGTUURAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-15(26)24-12-10-16-6-2-4-8-18(16)20(24)14-21(27)25-13-11-17-7-3-5-9-19(17)22(25)23(28)29/h2-10,12,20,22H,11,13-14H2,1H3,(H,28,29).
What are the key properties of 2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).