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

C15H17N3O3 — CID 62875526

IUPAC2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCc1noc(CN2Cc3ccccc3CC2C(=O)O)n1
InChIInChI=1S/C15H17N3O3/c1-2-13-16-14(21-17-13)9-18-8-11-6-4-3-5-10(11)7-12(18)15(19)20/h3-6,12H,2,7-9H2,1H3,(H,19,20)
InChIKeyHPEBYPJHRASHKQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.64
Rot. Bonds4

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

2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 62875526) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID62875526
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCc1noc(CN2Cc3ccccc3CC2C(=O)O)n1
InChIInChI=1S/C15H17N3O3/c1-2-13-16-14(21-17-13)9-18-8-11-6-4-3-5-10(11)7-12(18)15(19)20/h3-6,12H,2,7-9H2,1H3,(H,19,20)
InChIKeyHPEBYPJHRASHKQ-UHFFFAOYSA-N
XLogP1.64
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 62875526) is 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCc1noc(CN2Cc3ccccc3CC2C(=O)O)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is HPEBYPJHRASHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-13-16-14(21-17-13)9-18-8-11-6-4-3-5-10(11)7-12(18)15(19)20/h3-6,12H,2,7-9H2,1H3,(H,19,20).
What are the key properties of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 62875526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).