2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid

C26H27N3O5 — CID 134324114

About 2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid

2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid (PubChem CID 134324114) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid
• PubChem CID: 134324114
• Molecular Formula: C26H27N3O5
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.20
• IUPAC Name: 2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid
• SMILES: CC(C)CC(COc1ccc2c(c1)COc1cnc(N)cc1-2)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C26H27N3O5/c1-15(2)9-17(29-25(30)20-5-3-4-6-21(20)26(31)32)14-33-18-7-8-19-16(10-18)13-34-23-12-28-24(27)11-22(19)23/h3-8,10-12,15,17H,9,13-14H2,1-2H3,(H2,27,28)(H,29,30)(H,31,32)
• InChIKey: VBNCJEOVOFPDGK-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 123.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid (CID 134324114) is 2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid is CC(C)CC(COc1ccc2c(c1)COc1cnc(N)cc1-2)NC(=O)c1ccccc1C(=O)O.

What is the InChIKey of 2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid?

The InChIKey is VBNCJEOVOFPDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-15(2)9-17(29-25(30)20-5-3-4-6-21(20)26(31)32)14-33-18-7-8-19-16(10-18)13-34-23-12-28-24(27)11-22(19)23/h3-8,10-12,15,17H,9,13-14H2,1-2H3,(H2,27,28)(H,29,30)(H,31,32).

What are the key properties of 2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid?

2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid has a molecular weight of 461.52 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(2-amino-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 134324114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).