2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid

C22H26N4O3 — CID 125416975

About 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid (PubChem CID 125416975) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
• PubChem CID: 125416975
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2nc(C[C@H]3CN(Cc4ccccn4)CC[C@H]3CC(=O)O)[nH]c2c1
• InChI: InChI=1S/C22H26N4O3/c1-29-18-5-6-19-20(12-18)25-21(24-19)10-16-13-26(9-7-15(16)11-22(27)28)14-17-4-2-3-8-23-17/h2-6,8,12,15-16H,7,9-11,13-14H2,1H3,(H,24,25)(H,27,28)/t15-,16-/m0/s1
• InChIKey: JPOFRVOEJXBETJ-HOTGVXAUSA-N
• XLogP: 3.12
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid (CID 125416975) is 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid is COc1ccc2nc(C[C@H]3CN(Cc4ccccn4)CC[C@H]3CC(=O)O)[nH]c2c1.

What is the InChIKey of 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?

The InChIKey is JPOFRVOEJXBETJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-29-18-5-6-19-20(12-18)25-21(24-19)10-16-13-26(9-7-15(16)11-22(27)28)14-17-4-2-3-8-23-17/h2-6,8,12,15-16H,7,9-11,13-14H2,1H3,(H,24,25)(H,27,28)/t15-,16-/m0/s1.

What are the key properties of 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid?

2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid has a molecular weight of 394.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 125416975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).