4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid

C23H30N4O4 — CID 90751359

About 4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid

4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid (PubChem CID 90751359) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid
• PubChem CID: 90751359
• Molecular Formula: C23H30N4O4
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.23
• IUPAC Name: 4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid
• SMILES: CN(Cc1cnc(-c2ccc(C(=O)O)cc2)cn1)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C23H30N4O4/c1-23(2,3)31-22(30)27-11-9-19(10-12-27)26(4)15-18-13-25-20(14-24-18)16-5-7-17(8-6-16)21(28)29/h5-8,13-14,19H,9-12,15H2,1-4H3,(H,28,29)
• InChIKey: AESDWEMCFGOVGL-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid?

The IUPAC name of 4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid (CID 90751359) is 4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid is CN(Cc1cnc(-c2ccc(C(=O)O)cc2)cn1)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid?

The InChIKey is AESDWEMCFGOVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-23(2,3)31-22(30)27-11-9-19(10-12-27)26(4)15-18-13-25-20(14-24-18)16-5-7-17(8-6-16)21(28)29/h5-8,13-14,19H,9-12,15H2,1-4H3,(H,28,29).

What are the key properties of 4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid?

4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 426.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 90751359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).