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

C19H24N2O4 — CID 124681473

IUPAC(3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CCc2ccccc2[C@H]1CC(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C19H24N2O4/c1-13(22)21-9-7-14-5-3-4-6-15(14)16(21)11-17(23)20-10-8-19(2,12-20)18(24)25/h3-6,16H,7-12H2,1-2H3,(H,24,25)/t16-,19+/m1/s1
InChIKeyPGQKALJDSGGFMT-APWZRJJASA-N
MW344.41 g/mol
LogP1.85
Rot. Bonds3

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

(3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124681473) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124681473
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CCc2ccccc2[C@H]1CC(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C19H24N2O4/c1-13(22)21-9-7-14-5-3-4-6-15(14)16(21)11-17(23)20-10-8-19(2,12-20)18(24)25/h3-6,16H,7-12H2,1-2H3,(H,24,25)/t16-,19+/m1/s1
InChIKeyPGQKALJDSGGFMT-APWZRJJASA-N
XLogP1.85
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 134044511
(3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 125133836
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethanone
CID 55473938
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone
CID 120745365
(3R)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695266
(3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695179
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 63144521
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]ethanone
CID 98773772
2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide
CID 75386848
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-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55413913

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124681473) is (3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid is CC(=O)N1CCc2ccccc2[C@H]1CC(=O)N1CC[C@](C)(C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PGQKALJDSGGFMT-APWZRJJASA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13(22)21-9-7-14-5-3-4-6-15(14)16(21)11-17(23)20-10-8-19(2,12-20)18(24)25/h3-6,16H,7-12H2,1-2H3,(H,24,25)/t16-,19+/m1/s1.
What are the key properties of (3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124681473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).