10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid

C21H19N3O4 — CID 67345123

About 10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid

10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid (PubChem CID 67345123) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid.

Molecular Properties

• Compound Name: 10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid
• PubChem CID: 67345123
• Molecular Formula: C21H19N3O4
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.14
• IUPAC Name: 10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid
• SMILES: O=C(c1ccc2nc[nH]c2c1)N1CCC2(C(=O)O)CC1Cc1ccc(O)cc12
• InChI: InChI=1S/C21H19N3O4/c25-15-3-1-12-7-14-10-21(20(27)28,16(12)9-15)5-6-24(14)19(26)13-2-4-17-18(8-13)23-11-22-17/h1-4,8-9,11,14,25H,5-7,10H2,(H,22,23)(H,27,28)
• InChIKey: RSSPUCXRBBNNLV-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 106.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.40
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid?

The IUPAC name of 10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid (CID 67345123) is 10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid.

What is the SMILES notation for 10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid?

The canonical SMILES for 10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid is O=C(c1ccc2nc[nH]c2c1)N1CCC2(C(=O)O)CC1Cc1ccc(O)cc12.

What is the InChIKey of 10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid?

The InChIKey is RSSPUCXRBBNNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-15-3-1-12-7-14-10-21(20(27)28,16(12)9-15)5-6-24(14)19(26)13-2-4-17-18(8-13)23-11-22-17/h1-4,8-9,11,14,25H,5-7,10H2,(H,22,23)(H,27,28).

What are the key properties of 10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid?

10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid is sourced from PubChem (CID 67345123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).