5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid

C16H15NO5 — CID 82055324

IUPAC5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid
SMILESCOc1ccc2c(c1)C(=O)N(Cc1ccc(C(=O)O)o1)CC2
InChIInChI=1S/C16H15NO5/c1-21-11-3-2-10-6-7-17(15(18)13(10)8-11)9-12-4-5-14(22-12)16(19)20/h2-5,8H,6-7,9H2,1H3,(H,19,20)
InChIKeyLNYRERHBLLNGBQ-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.18
Rot. Bonds4

About 5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid

5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid (PubChem CID 82055324) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid
PubChem CID82055324
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid
SMILESCOc1ccc2c(c1)C(=O)N(Cc1ccc(C(=O)O)o1)CC2
InChIInChI=1S/C16H15NO5/c1-21-11-3-2-10-6-7-17(15(18)13(10)8-11)9-12-4-5-14(22-12)16(19)20/h2-5,8H,6-7,9H2,1H3,(H,19,20)
InChIKeyLNYRERHBLLNGBQ-UHFFFAOYSA-N
XLogP2.18
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346
2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid
CID 174188826
2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
CID 82055331
8-methoxy-2-prop-2-enyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 22904998
6-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 59138906
4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118161020
2-(iodomethyl)-6-methoxy-3H-isoindol-1-one
CID 70233754
5-[[(4-methoxy-2-methylphenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
CID 167884511
5-[[2-(2-fluorophenyl)-5-methoxyindol-1-yl]methyl]furan-2-carboxylic acid
CID 67685145
5-[(2-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-carboxylic acid
CID 43649080
[5-(aminomethyl)furan-2-yl]-(5-methoxy-2,3-dihydroindol-1-yl)methanone;hydrochloride
CID 126767960
7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
CID 84628075

Frequently Asked Questions

What is the IUPAC name of 5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid (CID 82055324) is 5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid is COc1ccc2c(c1)C(=O)N(Cc1ccc(C(=O)O)o1)CC2.
What is the InChIKey of 5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid?
The InChIKey is LNYRERHBLLNGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-21-11-3-2-10-6-7-17(15(18)13(10)8-11)9-12-4-5-14(22-12)16(19)20/h2-5,8H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid?
5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 82055324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).