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

C44H52Cl3N5O8 — CID 118513168

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

(4-aminocyclohexyl)-[5-[3-[[2-[2-chloro-4-[[[(2S)-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 118513168) has the molecular formula C44H52Cl3N5O8 and a molecular weight of 885.29 g/mol. Its IUPAC name is (4-aminocyclohexyl)-[5-[3-[[2-[2-chloro-4-[[[(2S)-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: (4-aminocyclohexyl)-[5-[3-[[2-[2-chloro-4-[[[(2S)-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: 118513168
• Molecular Formula: C44H52Cl3N5O8
• Molecular Weight: 885.29 g/mol
• Exact Mass: 883.29
• IUPAC Name: (4-aminocyclohexyl)-[5-[3-[[2-[2-chloro-4-[[[(2S)-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(N(C(=O)O)C3CCC(N)CC3)c2)c(Cl)cc1CNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12.Cl.Cl
• InChI: InChI=1S/C44H50ClN5O8.2ClH/c1-49(20-6-7-27-10-15-32(28-8-4-3-5-9-28)36(21-27)50(44(55)56)31-13-11-30(46)12-14-31)42(54)26-58-40-23-39(57-2)29(22-35(40)45)24-47-25-38(52)33-16-18-37(51)43-34(33)17-19-41(53)48-43;;/h3-5,8-10,15-19,21-23,30-31,38,47,51-52H,6-7,11-14,20,24-26,46H2,1-2H3,(H,48,53)(H,55,56);2*1H/t30?,31?,38-;;/m1../s1
• InChIKey: IGCPFNQMPIUDBC-QUPZTVJDSA-N
• XLogP: 7.45
• TPSA: 190.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.29
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl)-[5-[3-[[2-[2-chloro-4-[[[(2S)-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 (4-aminocyclohexyl)-[5-[3-[[2-[2-chloro-4-[[[(2S)-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 118513168) is (4-aminocyclohexyl)-[5-[3-[[2-[2-chloro-4-[[[(2S)-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 (4-aminocyclohexyl)-[5-[3-[[2-[2-chloro-4-[[[(2S)-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 (4-aminocyclohexyl)-[5-[3-[[2-[2-chloro-4-[[[(2S)-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(N(C(=O)O)C3CCC(N)CC3)c2)c(Cl)cc1CNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12.Cl.Cl.

What is the InChIKey of (4-aminocyclohexyl)-[5-[3-[[2-[2-chloro-4-[[[(2S)-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 IGCPFNQMPIUDBC-QUPZTVJDSA-N. The full InChI is InChI=1S/C44H50ClN5O8.2ClH/c1-49(20-6-7-27-10-15-32(28-8-4-3-5-9-28)36(21-27)50(44(55)56)31-13-11-30(46)12-14-31)42(54)26-58-40-23-39(57-2)29(22-35(40)45)24-47-25-38(52)33-16-18-37(51)43-34(33)17-19-41(53)48-43;;/h3-5,8-10,15-19,21-23,30-31,38,47,51-52H,6-7,11-14,20,24-26,46H2,1-2H3,(H,48,53)(H,55,56);2*1H/t30?,31?,38-;;/m1../s1.

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

(4-aminocyclohexyl)-[5-[3-[[2-[2-chloro-4-[[[(2S)-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 885.29 g/mol, XLogP of 7.45, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminocyclohexyl)-[5-[3-[[2-[2-chloro-4-[[[(2S)-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 118513168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).