[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid

C49H60ClN5O7 — CID 90239898

About [5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid

[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid (PubChem CID 90239898) has the molecular formula C49H60ClN5O7 and a molecular weight of 866.50 g/mol. Its IUPAC name is [5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid
• PubChem CID: 90239898
• Molecular Formula: C49H60ClN5O7
• Molecular Weight: 866.50 g/mol
• Exact Mass: 865.42
• IUPAC Name: [5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid
• SMILES: CCCCCCN(C)C1CCC(N(C(=O)O)c2cc(CCCC(=O)Nc3cc(OC)c(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3Cl)ccc2-c2ccccc2)CC1
• InChI: InChI=1S/C49H60ClN5O7/c1-4-5-6-10-26-54(2)35-17-19-36(20-18-35)55(49(60)61)42-27-32(16-21-37(42)33-13-8-7-9-14-33)12-11-15-46(58)52-41-29-45(62-3)34(28-40(41)50)30-51-31-44(57)38-22-24-43(56)48-39(38)23-25-47(59)53-48/h7-9,13-14,16,21-25,27-29,35-36,44,51,56-57H,4-6,10-12,15,17-20,26,30-31H2,1-3H3,(H,52,58)(H,53,59)(H,60,61)/t35?,36?,44-/m0/s1
• InChIKey: YDWWYAKENXQKBQ-FEAHNWSYSA-N
• XLogP: 9.65
• TPSA: 167.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.50
LogP ≤ 5	9.65
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 [5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid?

The IUPAC name of [5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid (CID 90239898) is [5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid.

What is the SMILES notation for [5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid?

The canonical SMILES for [5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid is CCCCCCN(C)C1CCC(N(C(=O)O)c2cc(CCCC(=O)Nc3cc(OC)c(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3Cl)ccc2-c2ccccc2)CC1.

What is the InChIKey of [5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid?

The InChIKey is YDWWYAKENXQKBQ-FEAHNWSYSA-N. The full InChI is InChI=1S/C49H60ClN5O7/c1-4-5-6-10-26-54(2)35-17-19-36(20-18-35)55(49(60)61)42-27-32(16-21-37(42)33-13-8-7-9-14-33)12-11-15-46(58)52-41-29-45(62-3)34(28-40(41)50)30-51-31-44(57)38-22-24-43(56)48-39(38)23-25-47(59)53-48/h7-9,13-14,16,21-25,27-29,35-36,44,51,56-57H,4-6,10-12,15,17-20,26,30-31H2,1-3H3,(H,52,58)(H,53,59)(H,60,61)/t35?,36?,44-/m0/s1.

What are the key properties of [5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid?

[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid has a molecular weight of 866.50 g/mol, XLogP of 9.65, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 90239898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).