5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid

C16H17N3O4 — CID 122054490

About 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid

5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid (PubChem CID 122054490) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid
• PubChem CID: 122054490
• Molecular Formula: C16H17N3O4
• Molecular Weight: 315.33 g/mol
• Exact Mass: 315.12
• IUPAC Name: 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid
• SMILES: COc1cc2c(cc1CNc1cnc(C(=O)O)cn1)OC(C)C2
• InChI: InChI=1S/C16H17N3O4/c1-9-3-10-4-13(22-2)11(5-14(10)23-9)6-18-15-8-17-12(7-19-15)16(20)21/h4-5,7-9H,3,6H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: JNDBSQZNNGGCOH-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.33
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid?

The IUPAC name of 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid (CID 122054490) is 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid?

The canonical SMILES for 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid is COc1cc2c(cc1CNc1cnc(C(=O)O)cn1)OC(C)C2.

What is the InChIKey of 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid?

The InChIKey is JNDBSQZNNGGCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-9-3-10-4-13(22-2)11(5-14(10)23-9)6-18-15-8-17-12(7-19-15)16(20)21/h4-5,7-9H,3,6H2,1-2H3,(H,18,19)(H,20,21).

What are the key properties of 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid?

5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122054490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).