5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C46H56N4O6S — CID 178026976

About 5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 178026976) has the molecular formula C46H56N4O6S and a molecular weight of 793.04 g/mol. Its IUPAC name is 5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• PubChem CID: 178026976
• Molecular Formula: C46H56N4O6S
• Molecular Weight: 793.04 g/mol
• Exact Mass: 792.39
• IUPAC Name: 5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• SMILES: C[C@@H](c1ccc(S(=O)(=O)c2cccc(OCCCCc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)cc1)N1CCN(C2CCCCC2)CC1
• InChI: InChI=1S/C46H56N4O6S/c1-33(49-25-27-50(28-26-49)37-9-3-2-4-10-37)36-17-19-39(20-18-36)57(54,55)40-12-7-11-38(30-40)56-29-6-5-8-34-13-15-35(16-14-34)31-47-32-44(52)41-21-23-43(51)46-42(41)22-24-45(53)48-46/h7,11-24,30,33,37,44,47,51-52H,2-6,8-10,25-29,31-32H2,1H3,(H,48,53)/t33-,44-/m0/s1
• InChIKey: UOGADGHPXFOWFU-XEDFXBRGSA-N
• XLogP: 7.30
• TPSA: 135.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.04
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The IUPAC name of 5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 178026976) is 5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

What is the SMILES notation for 5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The canonical SMILES for 5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is C[C@@H](c1ccc(S(=O)(=O)c2cccc(OCCCCc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)cc1)N1CCN(C2CCCCC2)CC1.

What is the InChIKey of 5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The InChIKey is UOGADGHPXFOWFU-XEDFXBRGSA-N. The full InChI is InChI=1S/C46H56N4O6S/c1-33(49-25-27-50(28-26-49)37-9-3-2-4-10-37)36-17-19-39(20-18-36)57(54,55)40-12-7-11-38(30-40)56-29-6-5-8-34-13-15-35(16-14-34)31-47-32-44(52)41-21-23-43(51)46-42(41)22-24-45(53)48-46/h7,11-24,30,33,37,44,47,51-52H,2-6,8-10,25-29,31-32H2,1H3,(H,48,53)/t33-,44-/m0/s1.

What are the key properties of 5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 793.04 g/mol, XLogP of 7.30, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 178026976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).