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

C20H17N3O4 — CID 167900787

IUPAC3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid
SMILESCc1nnc(C2Cc3ccccc3CN2C(=O)c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C20H17N3O4/c1-12-21-22-18(27-12)17-10-13-5-2-3-6-16(13)11-23(17)19(24)14-7-4-8-15(9-14)20(25)26/h2-9,17H,10-11H2,1H3,(H,25,26)
InChIKeyPQMLTNAZGAVBRS-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.02
Rot. Bonds3

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

3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid (PubChem CID 167900787) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid
PubChem CID167900787
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid
SMILESCc1nnc(C2Cc3ccccc3CN2C(=O)c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C20H17N3O4/c1-12-21-22-18(27-12)17-10-13-5-2-3-6-16(13)11-23(17)19(24)14-7-4-8-15(9-14)20(25)26/h2-9,17H,10-11H2,1H3,(H,25,26)
InChIKeyPQMLTNAZGAVBRS-UHFFFAOYSA-N
XLogP3.02
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid?
The IUPAC name of 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid (CID 167900787) is 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid.
What is the SMILES notation for 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid?
The canonical SMILES for 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid is Cc1nnc(C2Cc3ccccc3CN2C(=O)c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid?
The InChIKey is PQMLTNAZGAVBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-12-21-22-18(27-12)17-10-13-5-2-3-6-16(13)11-23(17)19(24)14-7-4-8-15(9-14)20(25)26/h2-9,17H,10-11H2,1H3,(H,25,26).
What are the key properties of 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid?
3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid has a molecular weight of 363.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid is sourced from PubChem (CID 167900787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).