5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate

C16H17NO3 — CID 42229520

IUPAC5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate
SMILESCc1oc(C(=O)[O-])cc1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C16H17NO3/c1-11-14(8-15(20-11)16(18)19)10-17-7-6-12-4-2-3-5-13(12)9-17/h2-5,8H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyOTKYEOGIJIUUDA-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.09
Rot. Bonds3

About 5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate

5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate (PubChem CID 42229520) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate
PubChem CID42229520
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate
SMILESCc1oc(C(=O)[O-])cc1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C16H17NO3/c1-11-14(8-15(20-11)16(18)19)10-17-7-6-12-4-2-3-5-13(12)9-17/h2-5,8H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyOTKYEOGIJIUUDA-UHFFFAOYSA-N
XLogP0.09
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate with MolForge

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Related Compounds

4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate
CID 42182061
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42185100
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42234290
3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
CID 42177125
2-methoxy-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenol
CID 7444846
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
CID 42180902
N-(2,6-dimethylphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7210868
N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 2260815
2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
CID 39119612
ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate
CID 3447353
N-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7554698
2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate
CID 27267159

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate?
The IUPAC name of 5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate (CID 42229520) is 5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate.
What is the SMILES notation for 5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate?
The canonical SMILES for 5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate is Cc1oc(C(=O)[O-])cc1C[NH+]1CCc2ccccc2C1.
What is the InChIKey of 5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate?
The InChIKey is OTKYEOGIJIUUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-14(8-15(20-11)16(18)19)10-17-7-6-12-4-2-3-5-13(12)9-17/h2-5,8H,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate?
5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate is sourced from PubChem (CID 42229520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).