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

C21H21N3O4 — CID 120517782

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

2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 120517782) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 120517782
• Molecular Formula: C21H21N3O4
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.15
• IUPAC Name: 2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1noc2nc(C(C)C)cc(C(=O)N3Cc4ccccc4CC3C(=O)O)c12
• InChI: InChI=1S/C21H21N3O4/c1-11(2)16-9-15(18-12(3)23-28-19(18)22-16)20(25)24-10-14-7-5-4-6-13(14)8-17(24)21(26)27/h4-7,9,11,17H,8,10H2,1-3H3,(H,26,27)
• InChIKey: YNLGYZCBYMAFNS-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of 2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 120517782) is 2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for 2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for 2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1noc2nc(C(C)C)cc(C(=O)N3Cc4ccccc4CC3C(=O)O)c12.

What is the InChIKey of 2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is YNLGYZCBYMAFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-11(2)16-9-15(18-12(3)23-28-19(18)22-16)20(25)24-10-14-7-5-4-6-13(14)8-17(24)21(26)27/h4-7,9,11,17H,8,10H2,1-3H3,(H,26,27).

What are the key properties of 2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 120517782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).