2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C15H15NO3 — CID 83172634

IUPAC2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(Cc1ccoc1)CC2
InChIInChI=1S/C15H15NO3/c17-15(18)13-2-1-12-3-5-16(9-14(12)7-13)8-11-4-6-19-10-11/h1-2,4,6-7,10H,3,5,8-9H2,(H,17,18)
InChIKeyJKJYBNSUGFWTOM-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.54
Rot. Bonds3

About 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 83172634) 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-7-carboxylic acid.

Molecular Properties

Compound Name2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID83172634
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(Cc1ccoc1)CC2
InChIInChI=1S/C15H15NO3/c17-15(18)13-2-1-12-3-5-16(9-14(12)7-13)8-11-4-6-19-10-11/h1-2,4,6-7,10H,3,5,8-9H2,(H,17,18)
InChIKeyJKJYBNSUGFWTOM-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 83172634) is 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is O=C(O)c1ccc2c(c1)CN(Cc1ccoc1)CC2.
What is the InChIKey of 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is JKJYBNSUGFWTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c17-15(18)13-2-1-12-3-5-16(9-14(12)7-13)8-11-4-6-19-10-11/h1-2,4,6-7,10H,3,5,8-9H2,(H,17,18).
What are the key properties of 2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 2.54, 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-7-carboxylic acid is sourced from PubChem (CID 83172634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).