2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C16H15NO4 — CID 3483757

IUPAC2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)o1
InChIInChI=1S/C16H15NO4/c1-9-7-8-12(21-9)14-13(16(19)20)10-5-3-4-6-11(10)15(18)17(14)2/h3-8,13-14H,1-2H3,(H,19,20)
InChIKeyLSOYDMRQIYOIDM-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.58
Rot. Bonds2

About 2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 3483757) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID3483757
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)o1
InChIInChI=1S/C16H15NO4/c1-9-7-8-12(21-9)14-13(16(19)20)10-5-3-4-6-11(10)15(18)17(14)2/h3-8,13-14H,1-2H3,(H,19,20)
InChIKeyLSOYDMRQIYOIDM-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Furylmethyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 2826345
2-(Furan-2-carbonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 3096256
3-(4-Ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3241439
6,7-Dimethoxy-2-methyl-3-(5-methyl-2-furyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3242661
(2S,4S,5R)-5-(2-furyl)-2-isobutyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275427
Ethyl 1-(5-methoxy-2-furoyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate
CID 24793205
(3R,4R)-3-(benzofuran-2-yl)-2-((S)-2-methylbutyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44244518
(3R,4R)-3-(4-((cis)-4-methylcyclohexyloxy)phenyl)-1-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591612
(3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591613
(3R,4R)-3-(4-(benzyloxy)phenyl)-1-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591627
(3R,4R)-3-(4-(3,5-dimethylphenoxy)phenyl)-1-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591628
(3R,4R)-3-(4-(3,4-dimethylphenoxy)phenyl)-1-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591629

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 3483757) is 2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is Cc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)o1.
What is the InChIKey of 2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is LSOYDMRQIYOIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-9-7-8-12(21-9)14-13(16(19)20)10-5-3-4-6-11(10)15(18)17(14)2/h3-8,13-14H,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methylfuran-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 3483757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).