2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C15H15NO3 — CID 65067481

IUPAC2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1Cc1ccoc1
InChIInChI=1S/C15H15NO3/c17-15(18)14-13-4-2-1-3-12(13)5-7-16(14)9-11-6-8-19-10-11/h1-4,6,8,10,14H,5,7,9H2,(H,17,18)
InChIKeyGFCQUNXZPPHZSS-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.46
Rot. Bonds3

About 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 65067481) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID65067481
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1Cc1ccoc1
InChIInChI=1S/C15H15NO3/c17-15(18)14-13-4-2-1-3-12(13)5-7-16(14)9-11-6-8-19-10-11/h1-4,6,8,10,14H,5,7,9H2,(H,17,18)
InChIKeyGFCQUNXZPPHZSS-UHFFFAOYSA-N
XLogP2.46
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 104800326
2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067629
2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067182
2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
furan-2-yl-[2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone
CID 162400386
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 113473911
2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232682
2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 63934827
3-(furan-3-yl)-1-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99778026
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 83172634
2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 79673378

Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 65067481) is 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1Cc1ccoc1.
What is the InChIKey of 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is GFCQUNXZPPHZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c17-15(18)14-13-4-2-1-3-12(13)5-7-16(14)9-11-6-8-19-10-11/h1-4,6,8,10,14H,5,7,9H2,(H,17,18).
What are the key properties of 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 65067481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).