6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid

C19H16N4O4 — CID 166394226

IUPAC6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid
SMILESCc1nnc(C2Cc3ccccc3CN2C(=O)c2ccc(C(=O)O)cn2)o1
InChIInChI=1S/C19H16N4O4/c1-11-21-22-17(27-11)16-8-12-4-2-3-5-14(12)10-23(16)18(24)15-7-6-13(9-20-15)19(25)26/h2-7,9,16H,8,10H2,1H3,(H,25,26)
InChIKeyBSUXXGWVNZTAOL-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.41
Rot. Bonds3

About 6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid

6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid (PubChem CID 166394226) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid
PubChem CID166394226
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid
SMILESCc1nnc(C2Cc3ccccc3CN2C(=O)c2ccc(C(=O)O)cn2)o1
InChIInChI=1S/C19H16N4O4/c1-11-21-22-17(27-11)16-8-12-4-2-3-5-14(12)10-23(16)18(24)15-7-6-13(9-20-15)19(25)26/h2-7,9,16H,8,10H2,1H3,(H,25,26)
InChIKeyBSUXXGWVNZTAOL-UHFFFAOYSA-N
XLogP2.41
TPSA109.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid (CID 166394226) is 6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid is Cc1nnc(C2Cc3ccccc3CN2C(=O)c2ccc(C(=O)O)cn2)o1.
What is the InChIKey of 6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid?
The InChIKey is BSUXXGWVNZTAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-11-21-22-17(27-11)16-8-12-4-2-3-5-14(12)10-23(16)18(24)15-7-6-13(9-20-15)19(25)26/h2-7,9,16H,8,10H2,1H3,(H,25,26).
What are the key properties of 6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid?
6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid has a molecular weight of 364.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 166394226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).