6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid

C21H20N4O4 — CID 167907163

IUPAC6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccc2c(C(=O)O)n[nH]c2c1
InChIInChI=1S/C21H20N4O4/c1-12(26)25-9-8-13-4-2-3-5-15(13)18(25)11-19(27)22-14-6-7-16-17(10-14)23-24-20(16)21(28)29/h2-7,10,18H,8-9,11H2,1H3,(H,22,27)(H,23,24)(H,28,29)
InChIKeyIUFOQXIWQGNLAB-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.74
Rot. Bonds4

About 6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid

6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid (PubChem CID 167907163) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid
PubChem CID167907163
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccc2c(C(=O)O)n[nH]c2c1
InChIInChI=1S/C21H20N4O4/c1-12(26)25-9-8-13-4-2-3-5-15(13)18(25)11-19(27)22-14-6-7-16-17(10-14)23-24-20(16)21(28)29/h2-7,10,18H,8-9,11H2,1H3,(H,22,27)(H,23,24)(H,28,29)
InChIKeyIUFOQXIWQGNLAB-UHFFFAOYSA-N
XLogP2.74
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid with MolForge

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]acetamide
CID 55878621
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134044469
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 55413091
N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide
CID 95594247
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 55531968
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 78818432
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 134012716
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
CID 55414196
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55414000
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
CID 134049123
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 95230355

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid?
The IUPAC name of 6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid (CID 167907163) is 6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid is CC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccc2c(C(=O)O)n[nH]c2c1.
What is the InChIKey of 6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid?
The InChIKey is IUFOQXIWQGNLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-12(26)25-9-8-13-4-2-3-5-15(13)18(25)11-19(27)22-14-6-7-16-17(10-14)23-24-20(16)21(28)29/h2-7,10,18H,8-9,11H2,1H3,(H,22,27)(H,23,24)(H,28,29).
What are the key properties of 6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid?
6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid has a molecular weight of 392.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 167907163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).