8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one

C33H39N3O5 — CID 54770822

About 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one

8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one (PubChem CID 54770822) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
• PubChem CID: 54770822
• Molecular Formula: C33H39N3O5
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.29
• IUPAC Name: 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
• SMILES: CN1CCC(c2cc(CCOc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2O)CC1
• InChI: InChI=1S/C33H39N3O5/c1-36-17-13-24(14-18-36)28-20-23(4-9-29(28)37)15-19-41-25-5-2-22(3-6-25)12-16-34-21-31(39)26-7-10-30(38)33-27(26)8-11-32(40)35-33/h2-11,20,24,31,34,37-39H,12-19,21H2,1H3,(H,35,40)/t31-/m0/s1
• InChIKey: ZFYGYIQUXSZDOQ-HKBQPEDESA-N
• XLogP: 4.24
• TPSA: 118.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?

The IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one (CID 54770822) is 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one.

What is the SMILES notation for 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?

The canonical SMILES for 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one is CN1CCC(c2cc(CCOc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2O)CC1.

What is the InChIKey of 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?

The InChIKey is ZFYGYIQUXSZDOQ-HKBQPEDESA-N. The full InChI is InChI=1S/C33H39N3O5/c1-36-17-13-24(14-18-36)28-20-23(4-9-29(28)37)15-19-41-25-5-2-22(3-6-25)12-16-34-21-31(39)26-7-10-30(38)33-27(26)8-11-32(40)35-33/h2-11,20,24,31,34,37-39H,12-19,21H2,1H3,(H,35,40)/t31-/m0/s1.

What are the key properties of 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?

8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 557.69 g/mol, XLogP of 4.24, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 54770822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).