2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid

C27H30N4O6 — CID 18536453

About 2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid

2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid (PubChem CID 18536453) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid
• PubChem CID: 18536453
• Molecular Formula: C27H30N4O6
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ccc(OCc3nc4cc(C#N)ccc4n3CC(=O)O)cc2)CC1
• InChI: InChI=1S/C27H30N4O6/c1-27(2,3)37-26(34)30-12-10-21(11-13-30)36-20-7-5-19(6-8-20)35-17-24-29-22-14-18(15-28)4-9-23(22)31(24)16-25(32)33/h4-9,14,21H,10-13,16-17H2,1-3H3,(H,32,33)
• InChIKey: MPDPOPZBCYXKOD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 126.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid?

The IUPAC name of 2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid (CID 18536453) is 2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid.

What is the SMILES notation for 2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid?

The canonical SMILES for 2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid is CC(C)(C)OC(=O)N1CCC(Oc2ccc(OCc3nc4cc(C#N)ccc4n3CC(=O)O)cc2)CC1.

What is the InChIKey of 2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid?

The InChIKey is MPDPOPZBCYXKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-27(2,3)37-26(34)30-12-10-21(11-13-30)36-20-7-5-19(6-8-20)35-17-24-29-22-14-18(15-28)4-9-23(22)31(24)16-25(32)33/h4-9,14,21H,10-13,16-17H2,1-3H3,(H,32,33).

What are the key properties of 2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid?

2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid has a molecular weight of 506.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 18536453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).