1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid

C38H44ClN3O8 — CID 146401716

About 1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid

1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 146401716) has the molecular formula C38H44ClN3O8 and a molecular weight of 706.24 g/mol. Its IUPAC name is 1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 146401716
• Molecular Formula: C38H44ClN3O8
• Molecular Weight: 706.24 g/mol
• Exact Mass: 705.28
• IUPAC Name: 1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(OCC(=O)NCCCCc2cccc(C3(C(=O)O)CCCCC3)c2)c(Cl)cc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C38H44ClN3O8/c1-49-32-20-33(29(39)19-25(32)21-40-22-31(44)27-11-13-30(43)36-28(27)12-14-34(45)42-36)50-23-35(46)41-17-6-3-8-24-9-7-10-26(18-24)38(37(47)48)15-4-2-5-16-38/h7,9-14,18-20,31,40,43-44H,2-6,8,15-17,21-23H2,1H3,(H,41,46)(H,42,45)(H,47,48)
• InChIKey: UBMCXXRRSQRZNL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 170.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.24
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid (CID 146401716) is 1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid is COc1cc(OCC(=O)NCCCCc2cccc(C3(C(=O)O)CCCCC3)c2)c(Cl)cc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of 1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid?

The InChIKey is UBMCXXRRSQRZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN3O8/c1-49-32-20-33(29(39)19-25(32)21-40-22-31(44)27-11-13-30(43)36-28(27)12-14-34(45)42-36)50-23-35(46)41-17-6-3-8-24-9-7-10-26(18-24)38(37(47)48)15-4-2-5-16-38/h7,9-14,18-20,31,40,43-44H,2-6,8,15-17,21-23H2,1H3,(H,41,46)(H,42,45)(H,47,48).

What are the key properties of 1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid?

1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 706.24 g/mol, XLogP of 5.52, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146401716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).