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

C17H19NO3 — CID 65067182

IUPAC2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCc1ccc(CN2CCc3ccccc3C2C(=O)O)o1
InChIInChI=1S/C17H19NO3/c1-2-13-7-8-14(21-13)11-18-10-9-12-5-3-4-6-15(12)16(18)17(19)20/h3-8,16H,2,9-11H2,1H3,(H,19,20)
InChIKeyDIOPAXTYMWOKFI-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.03
Rot. Bonds4

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

2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 65067182) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID65067182
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCc1ccc(CN2CCc3ccccc3C2C(=O)O)o1
InChIInChI=1S/C17H19NO3/c1-2-13-7-8-14(21-13)11-18-10-9-12-5-3-4-6-15(12)16(18)17(19)20/h3-8,16H,2,9-11H2,1H3,(H,19,20)
InChIKeyDIOPAXTYMWOKFI-UHFFFAOYSA-N
XLogP3.03
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 65067182) is 2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCc1ccc(CN2CCc3ccccc3C2C(=O)O)o1.
What is the InChIKey of 2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is DIOPAXTYMWOKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-13-7-8-14(21-13)11-18-10-9-12-5-3-4-6-15(12)16(18)17(19)20/h3-8,16H,2,9-11H2,1H3,(H,19,20).
What are the key properties of 2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 65067182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).