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

C14H15N3O3 — CID 104559501

IUPAC2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCc1noc(CN2CCc3c(cccc3C(=O)O)C2)n1
InChIInChI=1S/C14H15N3O3/c1-9-15-13(20-16-9)8-17-6-5-11-10(7-17)3-2-4-12(11)14(18)19/h2-4H,5-8H2,1H3,(H,18,19)
InChIKeyMAHHLFJCMCHXHS-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.63
Rot. Bonds3

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

2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559501) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559501
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCc1noc(CN2CCc3c(cccc3C(=O)O)C2)n1
InChIInChI=1S/C14H15N3O3/c1-9-15-13(20-16-9)8-17-6-5-11-10(7-17)3-2-4-12(11)14(18)19/h2-4H,5-8H2,1H3,(H,18,19)
InChIKeyMAHHLFJCMCHXHS-UHFFFAOYSA-N
XLogP1.63
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559501) is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is Cc1noc(CN2CCc3c(cccc3C(=O)O)C2)n1.
What is the InChIKey of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is MAHHLFJCMCHXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-15-13(20-16-9)8-17-6-5-11-10(7-17)3-2-4-12(11)14(18)19/h2-4H,5-8H2,1H3,(H,18,19).
What are the key properties of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).