2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

C22H29N3O4 — CID 162832400

About 2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 162832400) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• PubChem CID: 162832400
• Molecular Formula: C22H29N3O4
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.22
• IUPAC Name: 2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2nc(CC3CN(C(=O)C4CCCC4)CCC3CC(=O)O)[nH]c2c1
• InChI: InChI=1S/C22H29N3O4/c1-29-17-6-7-18-19(12-17)24-20(23-18)10-16-13-25(9-8-15(16)11-21(26)27)22(28)14-4-2-3-5-14/h6-7,12,14-16H,2-5,8-11,13H2,1H3,(H,23,24)(H,26,27)
• InChIKey: YVIRFMXDCVGJNE-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 162832400) is 2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is COc1ccc2nc(CC3CN(C(=O)C4CCCC4)CCC3CC(=O)O)[nH]c2c1.

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

The InChIKey is YVIRFMXDCVGJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-29-17-6-7-18-19(12-17)24-20(23-18)10-16-13-25(9-8-15(16)11-21(26)27)22(28)14-4-2-3-5-14/h6-7,12,14-16H,2-5,8-11,13H2,1H3,(H,23,24)(H,26,27).

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

2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 399.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 162832400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).