2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C19H21NO4 — CID 120686681

IUPAC2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCc1cc(C(=O)N2CCc3ccccc3C2C(=O)O)oc1CC
InChIInChI=1S/C19H21NO4/c1-3-12-11-16(24-15(12)4-2)18(21)20-10-9-13-7-5-6-8-14(13)17(20)19(22)23/h5-8,11,17H,3-4,9-10H2,1-2H3,(H,22,23)
InChIKeyUJOPZWJJKKOEEO-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.23
Rot. Bonds4

About 2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 120686681) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID120686681
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCc1cc(C(=O)N2CCc3ccccc3C2C(=O)O)oc1CC
InChIInChI=1S/C19H21NO4/c1-3-12-11-16(24-15(12)4-2)18(21)20-10-9-13-7-5-6-8-14(13)17(20)19(22)23/h5-8,11,17H,3-4,9-10H2,1-2H3,(H,22,23)
InChIKeyUJOPZWJJKKOEEO-UHFFFAOYSA-N
XLogP3.23
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067182
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854
2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 79815146
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
2-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212655
2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212837
(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97314606
2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75429076
(1R)-2-(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467362
(1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97316918
2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212538

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 120686681) is 2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCc1cc(C(=O)N2CCc3ccccc3C2C(=O)O)oc1CC.
What is the InChIKey of 2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is UJOPZWJJKKOEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-12-11-16(24-15(12)4-2)18(21)20-10-9-13-7-5-6-8-14(13)17(20)19(22)23/h5-8,11,17H,3-4,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 120686681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).