2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid

C39H38N4O9 — CID 122455831

About 2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid

2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid (PubChem CID 122455831) has the molecular formula C39H38N4O9 and a molecular weight of 706.75 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• PubChem CID: 122455831
• Molecular Formula: C39H38N4O9
• Molecular Weight: 706.75 g/mol
• Exact Mass: 706.26
• IUPAC Name: 2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• SMILES: O=C(COc1cccc(C(O)(C(=O)O)c2ccccc2)c1)N1CCN(C(=O)c2ccc(CNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1
• InChI: InChI=1S/C39H38N4O9/c44-32-15-13-30(31-14-16-34(46)41-36(31)32)33(45)23-40-22-25-9-11-26(12-10-25)37(48)43-19-17-42(18-20-43)35(47)24-52-29-8-4-7-28(21-29)39(51,38(49)50)27-5-2-1-3-6-27/h1-16,21,33,40,44-45,51H,17-20,22-24H2,(H,41,46)(H,49,50)
• InChIKey: RWPIQYRBSLGAFT-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 192.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.75
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The IUPAC name of 2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid (CID 122455831) is 2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

What is the SMILES notation for 2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The canonical SMILES for 2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid is O=C(COc1cccc(C(O)(C(=O)O)c2ccccc2)c1)N1CCN(C(=O)c2ccc(CNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1.

What is the InChIKey of 2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The InChIKey is RWPIQYRBSLGAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O9/c44-32-15-13-30(31-14-16-34(46)41-36(31)32)33(45)23-40-22-25-9-11-26(12-10-25)37(48)43-19-17-42(18-20-43)35(47)24-52-29-8-4-7-28(21-29)39(51,38(49)50)27-5-2-1-3-6-27/h1-16,21,33,40,44-45,51H,17-20,22-24H2,(H,41,46)(H,49,50).

What are the key properties of 2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid has a molecular weight of 706.75 g/mol, XLogP of 2.74, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 122455831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).