2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid

C30H22N12O4 — CID 57181686

About 2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid

2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid (PubChem CID 57181686) has the molecular formula C30H22N12O4 and a molecular weight of 614.59 g/mol. Its IUPAC name is 2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 57181686
• Molecular Formula: C30H22N12O4
• Molecular Weight: 614.59 g/mol
• Exact Mass: 614.19
• IUPAC Name: 2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccc(C(=O)O)cc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1
• InChI: InChI=1S/C30H22N12O4/c43-23(44)15-7-9-17-19(13-15)35-25(33-17)37-27-39-29(21-5-1-3-11-31-21)30(41-27,22-6-2-4-12-32-22)42-28(40-29)38-26-34-18-10-8-16(24(45)46)14-20(18)36-26/h1-14H,(H,43,44)(H,45,46)(H3,33,35,37,39,41)(H3,34,36,38,40,42)
• InChIKey: ALFWDFGOTFRKRI-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 230.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid (CID 57181686) is 2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccc(C(=O)O)cc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1.

What is the InChIKey of 2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is ALFWDFGOTFRKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N12O4/c43-23(44)15-7-9-17-19(13-15)35-25(33-17)37-27-39-29(21-5-1-3-11-31-21)30(41-27,22-6-2-4-12-32-22)42-28(40-29)38-26-34-18-10-8-16(24(45)46)14-20(18)36-26/h1-14H,(H,43,44)(H,45,46)(H3,33,35,37,39,41)(H3,34,36,38,40,42).

What are the key properties of 2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid?

2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 614.59 g/mol, XLogP of 2.77, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 57181686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).