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

C16H15NO4 — CID 114819193

IUPAC2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCc1cc(C(=O)N2CCc3c(cccc3C(=O)O)C2)co1
InChIInChI=1S/C16H15NO4/c1-10-7-12(9-21-10)15(18)17-6-5-13-11(8-17)3-2-4-14(13)16(19)20/h2-4,7,9H,5-6,8H2,1H3,(H,19,20)
InChIKeyGPVVYVPZODOTLN-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.48
Rot. Bonds2

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

2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 114819193) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID114819193
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCc1cc(C(=O)N2CCc3c(cccc3C(=O)O)C2)co1
InChIInChI=1S/C16H15NO4/c1-10-7-12(9-21-10)15(18)17-6-5-13-11(8-17)3-2-4-14(13)16(19)20/h2-4,7,9H,5-6,8H2,1H3,(H,19,20)
InChIKeyGPVVYVPZODOTLN-UHFFFAOYSA-N
XLogP2.48
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 114819193) is 2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is Cc1cc(C(=O)N2CCc3c(cccc3C(=O)O)C2)co1.
What is the InChIKey of 2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is GPVVYVPZODOTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-7-12(9-21-10)15(18)17-6-5-13-11(8-17)3-2-4-14(13)16(19)20/h2-4,7,9H,5-6,8H2,1H3,(H,19,20).
What are the key properties of 2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 114819193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).