2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid

C25H21ClN4O3 — CID 71573431

About 2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid

2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 71573431) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is 2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 71573431
• Molecular Formula: C25H21ClN4O3
• Molecular Weight: 460.92 g/mol
• Exact Mass: 460.13
• IUPAC Name: 2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid
• SMILES: O=C(O)C1CC2(CC(Oc3ccc(-c4ccc(-c5nc6ccc(Cl)cc6[nH]5)cn4)cn3)C2)C1
• InChI: InChI=1S/C25H21ClN4O3/c26-17-3-5-20-21(7-17)30-23(29-20)15-1-4-19(27-13-15)14-2-6-22(28-12-14)33-18-10-25(11-18)8-16(9-25)24(31)32/h1-7,12-13,16,18H,8-11H2,(H,29,30)(H,31,32)
• InChIKey: MVJJDALJJGGEGI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.92
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid (CID 71573431) is 2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid is O=C(O)C1CC2(CC(Oc3ccc(-c4ccc(-c5nc6ccc(Cl)cc6[nH]5)cn4)cn3)C2)C1.

What is the InChIKey of 2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid?

The InChIKey is MVJJDALJJGGEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c26-17-3-5-20-21(7-17)30-23(29-20)15-1-4-19(27-13-15)14-2-6-22(28-12-14)33-18-10-25(11-18)8-16(9-25)24(31)32/h1-7,12-13,16,18H,8-11H2,(H,29,30)(H,31,32).

What are the key properties of 2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid?

2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 460.92 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 71573431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).