5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C21H24N2O5 — CID 125151359

IUPAC5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCC(=O)N1CCc2ccccc2[C@H]1CC(=O)N(C)Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C21H24N2O5/c1-13-18(21(26)27)10-16(28-13)12-22(3)20(25)11-19-17-7-5-4-6-15(17)8-9-23(19)14(2)24/h4-7,10,19H,8-9,11-12H2,1-3H3,(H,26,27)/t19-/m1/s1
InChIKeyIXYXWUXZLZNXFP-LJQANCHMSA-N
MW384.43 g/mol
LogP2.78
Rot. Bonds5

About 5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 125151359) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID125151359
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCC(=O)N1CCc2ccccc2[C@H]1CC(=O)N(C)Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C21H24N2O5/c1-13-18(21(26)27)10-16(28-13)12-22(3)20(25)11-19-17-7-5-4-6-15(17)8-9-23(19)14(2)24/h4-7,10,19H,8-9,11-12H2,1-3H3,(H,26,27)/t19-/m1/s1
InChIKeyIXYXWUXZLZNXFP-LJQANCHMSA-N
XLogP2.78
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid with MolForge

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Related Compounds

5-[[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222624
2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(cyclopropylmethyl)-N-methylacetamide
CID 97313173
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 55580201
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-methyl-N-[1-(4-methylphenyl)ethyl]acetamide
CID 134054293
2-methyl-5-[[methyl-[(1S,2S)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]methyl]furan-3-carboxylic acid
CID 125132026
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-propylacetamide
CID 134044590
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 75463643
2-methyl-5-[[methyl-[(4R)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 125152313
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 134044511
5-[[[(1R,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 125132118
2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97309302

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 125151359) is 5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is CC(=O)N1CCc2ccccc2[C@H]1CC(=O)N(C)Cc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is IXYXWUXZLZNXFP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13-18(21(26)27)10-16(28-13)12-22(3)20(25)11-19-17-7-5-4-6-15(17)8-9-23(19)14(2)24/h4-7,10,19H,8-9,11-12H2,1-3H3,(H,26,27)/t19-/m1/s1.
What are the key properties of 5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 384.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 125151359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).