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

C16H17NO3 — CID 104559643

IUPAC2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCC(c1ccco1)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C16H17NO3/c1-11(15-6-3-9-20-15)17-8-7-13-12(10-17)4-2-5-14(13)16(18)19/h2-6,9,11H,7-8,10H2,1H3,(H,18,19)
InChIKeyICEJXCMBLAUJMM-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.10
Rot. Bonds3

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

2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559643) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559643
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCC(c1ccco1)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C16H17NO3/c1-11(15-6-3-9-20-15)17-8-7-13-12(10-17)4-2-5-14(13)16(18)19/h2-6,9,11H,7-8,10H2,1H3,(H,18,19)
InChIKeyICEJXCMBLAUJMM-UHFFFAOYSA-N
XLogP3.10
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(furan-2-yl)ethyl]pyrrolidin-3-one
CID 43535702
2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426703
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114819193
2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746255
2-(but-3-yn-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114418454
2-[1-[1-(furan-2-yl)ethyl]piperidin-4-yl]oxyacetic acid
CID 65065324
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327

Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559643) is 2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CC(c1ccco1)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is ICEJXCMBLAUJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(15-6-3-9-20-15)17-8-7-13-12(10-17)4-2-5-14(13)16(18)19/h2-6,9,11H,7-8,10H2,1H3,(H,18,19).
What are the key properties of 2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).