[5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride

C38H41Cl3N4O8 — CID 90240917

About [5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride

[5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride (PubChem CID 90240917) has the molecular formula C38H41Cl3N4O8 and a molecular weight of 788.12 g/mol. Its IUPAC name is [5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride.

Molecular Properties

• Compound Name: [5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride
• PubChem CID: 90240917
• Molecular Formula: C38H41Cl3N4O8
• Molecular Weight: 788.12 g/mol
• Exact Mass: 786.20
• IUPAC Name: [5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride
• SMILES: COc1cc(OCC(=O)N(C)CCCc2ccc(-c3ccccc3)c(NC(=O)O)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.Cl.Cl
• InChI: InChI=1S/C38H39ClN4O8.2ClH/c1-43(16-6-7-23-10-11-26(24-8-4-3-5-9-24)30(17-23)41-38(48)49)36(47)22-51-34-19-33(50-2)25(18-29(34)39)20-40-21-32(45)27-12-14-31(44)37-28(27)13-15-35(46)42-37;;/h3-5,8-15,17-19,32,40-41,44-45H,6-7,16,20-22H2,1-2H3,(H,42,46)(H,48,49);2*1H/t32-;;/m0../s1
• InChIKey: WKMQFIJXKVGADK-GDCSGTLQSA-N
• XLogP: 6.79
• TPSA: 173.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.12
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride?

The IUPAC name of [5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride (CID 90240917) is [5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride.

What is the SMILES notation for [5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride?

The canonical SMILES for [5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride is COc1cc(OCC(=O)N(C)CCCc2ccc(-c3ccccc3)c(NC(=O)O)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.Cl.Cl.

What is the InChIKey of [5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride?

The InChIKey is WKMQFIJXKVGADK-GDCSGTLQSA-N. The full InChI is InChI=1S/C38H39ClN4O8.2ClH/c1-43(16-6-7-23-10-11-26(24-8-4-3-5-9-24)30(17-23)41-38(48)49)36(47)22-51-34-19-33(50-2)25(18-29(34)39)20-40-21-32(45)27-12-14-31(44)37-28(27)13-15-35(46)42-37;;/h3-5,8-15,17-19,32,40-41,44-45H,6-7,16,20-22H2,1-2H3,(H,42,46)(H,48,49);2*1H/t32-;;/m0../s1.

What are the key properties of [5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride?

[5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride has a molecular weight of 788.12 g/mol, XLogP of 6.79, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride is sourced from PubChem (CID 90240917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).