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

C39H46ClN3O8 — CID 146401729

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]-methylamino]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]-methylamino]butyl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 146401729) has the molecular formula C39H46ClN3O8 and a molecular weight of 720.26 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]-methylamino]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]-methylamino]butyl]phenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 146401729
• Molecular Formula: C39H46ClN3O8
• Molecular Weight: 720.26 g/mol
• Exact Mass: 719.30
• 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]-methylamino]butyl]phenyl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(OCC(=O)N(C)CCCCc2cccc(C3(C(=O)O)CCCCC3)c2)c(Cl)cc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C39H46ClN3O8/c1-43(18-7-4-9-25-10-8-11-27(19-25)39(38(48)49)16-5-3-6-17-39)36(47)24-51-34-21-33(50-2)26(20-30(34)40)22-41-23-32(45)28-12-14-31(44)37-29(28)13-15-35(46)42-37/h8,10-15,19-21,32,41,44-45H,3-7,9,16-18,22-24H2,1-2H3,(H,42,46)(H,48,49)
• InChIKey: NGSNKWODTPNEEZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 161.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.26
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	5
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]-methylamino]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]-methylamino]butyl]phenyl]cyclohexane-1-carboxylic acid (CID 146401729) 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]-methylamino]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]-methylamino]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]-methylamino]butyl]phenyl]cyclohexane-1-carboxylic acid is COc1cc(OCC(=O)N(C)CCCCc2cccc(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]-methylamino]butyl]phenyl]cyclohexane-1-carboxylic acid?

The InChIKey is NGSNKWODTPNEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClN3O8/c1-43(18-7-4-9-25-10-8-11-27(19-25)39(38(48)49)16-5-3-6-17-39)36(47)24-51-34-21-33(50-2)26(20-30(34)40)22-41-23-32(45)28-12-14-31(44)37-29(28)13-15-35(46)42-37/h8,10-15,19-21,32,41,44-45H,3-7,9,16-18,22-24H2,1-2H3,(H,42,46)(H,48,49).

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]-methylamino]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]-methylamino]butyl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 720.26 g/mol, XLogP of 5.87, 16 rotatable bonds, 5 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]-methylamino]butyl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146401729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).