2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C33H32N4O6 — CID 20602032

About 2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602032) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is 2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602032
• Molecular Formula: C33H32N4O6
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.23
• IUPAC Name: 2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: CNc1ccccc1C(=O)N1CCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)cc2)CC1
• InChI: InChI=1S/C33H32N4O6/c1-34-28-8-4-2-6-26(28)32(39)37-18-16-25(17-19-37)42-23-11-13-24(14-12-23)43-31-15-10-22(21-35-31)20-30(38)36-29-9-5-3-7-27(29)33(40)41/h2-15,21,25,34H,16-20H2,1H3,(H,36,38)(H,40,41)
• InChIKey: RSSLRAPWZFHTPW-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602032) is 2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is CNc1ccccc1C(=O)N1CCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)cc2)CC1.

What is the InChIKey of 2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is RSSLRAPWZFHTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O6/c1-34-28-8-4-2-6-26(28)32(39)37-18-16-25(17-19-37)42-23-11-13-24(14-12-23)43-31-15-10-22(21-35-31)20-30(38)36-29-9-5-3-7-27(29)33(40)41/h2-15,21,25,34H,16-20H2,1H3,(H,36,38)(H,40,41).

What are the key properties of 2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 580.64 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[4-[1-[2-(methylamino)benzoyl]piperidin-4-yl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).