2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C20H19NO4 — CID 119212655

IUPAC2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C20H19NO4/c22-18(12-13-5-6-17-15(11-13)8-10-25-17)21-9-7-14-3-1-2-4-16(14)19(21)20(23)24/h1-6,11,19H,7-10,12H2,(H,23,24)
InChIKeyMMAPXGOMBDYOLU-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.37
Rot. Bonds3

About 2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212655) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212655
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C20H19NO4/c22-18(12-13-5-6-17-15(11-13)8-10-25-17)21-9-7-14-3-1-2-4-16(14)19(21)20(23)24/h1-6,11,19H,7-10,12H2,(H,23,24)
InChIKeyMMAPXGOMBDYOLU-UHFFFAOYSA-N
XLogP2.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-4,4-difluoropiperidine-2-carboxylic acid
CID 155957113
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid
CID 136549512
2-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110771138
(3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120980227
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212538
2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686681
2-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]morpholin-2-yl]acetic acid
CID 119247939
2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212675
2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212655) is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C(=O)Cc1ccc2c(c1)CCO2.
What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is MMAPXGOMBDYOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-18(12-13-5-6-17-15(11-13)8-10-25-17)21-9-7-14-3-1-2-4-16(14)19(21)20(23)24/h1-6,11,19H,7-10,12H2,(H,23,24).
What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).