2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C16H17NO3 — CID 104559311

IUPAC2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCc1ccc(CN2CCc3c(cccc3C(=O)O)C2)o1
InChIInChI=1S/C16H17NO3/c1-11-5-6-13(20-11)10-17-8-7-14-12(9-17)3-2-4-15(14)16(18)19/h2-6H,7-10H2,1H3,(H,18,19)
InChIKeyMFAXMPFLANXDQM-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.84
Rot. Bonds3

About 2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559311) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559311
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCc1ccc(CN2CCc3c(cccc3C(=O)O)C2)o1
InChIInChI=1S/C16H17NO3/c1-11-5-6-13(20-11)10-17-8-7-14-12(9-17)3-2-4-15(14)16(18)19/h2-6H,7-10H2,1H3,(H,18,19)
InChIKeyMFAXMPFLANXDQM-UHFFFAOYSA-N
XLogP2.84
TPSA53.68 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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559501
2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 166291482
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559322
2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 167762623
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113473925
2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 69047243
2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 146144628
2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559402
2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559474

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559311) is 2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is Cc1ccc(CN2CCc3c(cccc3C(=O)O)C2)o1.
What is the InChIKey of 2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is MFAXMPFLANXDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-5-6-13(20-11)10-17-8-7-14-12(9-17)3-2-4-15(14)16(18)19/h2-6H,7-10H2,1H3,(H,18,19).
What are the key properties of 2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).