8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one

C39H43N3O5 — CID 123913042

About 8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one

8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one (PubChem CID 123913042) has the molecular formula C39H43N3O5 and a molecular weight of 633.79 g/mol. Its IUPAC name is 8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one
• PubChem CID: 123913042
• Molecular Formula: C39H43N3O5
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.32
• IUPAC Name: 8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one
• SMILES: CN1CCC(c2ccccc2)(c2cc(CCCOc3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2O)CC1
• InChI: InChI=1S/C39H43N3O5/c1-42-21-19-39(20-22-42,29-7-3-2-4-8-29)33-24-27(11-16-34(33)43)6-5-23-47-30-12-9-28(10-13-30)25-40-26-36(45)31-14-17-35(44)38-32(31)15-18-37(46)41-38/h2-4,7-18,24,36,40,43-45H,5-6,19-23,25-26H2,1H3,(H,41,46)
• InChIKey: HRVYWQHWJXWZJV-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 118.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	5.79
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-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one?

The IUPAC name of 8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one (CID 123913042) is 8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one.

What is the SMILES notation for 8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one?

The canonical SMILES for 8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one is CN1CCC(c2ccccc2)(c2cc(CCCOc3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2O)CC1.

What is the InChIKey of 8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one?

The InChIKey is HRVYWQHWJXWZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O5/c1-42-21-19-39(20-22-42,29-7-3-2-4-8-29)33-24-27(11-16-34(33)43)6-5-23-47-30-12-9-28(10-13-30)25-40-26-36(45)31-14-17-35(44)38-32(31)15-18-37(46)41-38/h2-4,7-18,24,36,40,43-45H,5-6,19-23,25-26H2,1H3,(H,41,46).

What are the key properties of 8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one?

8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 633.79 g/mol, XLogP of 5.79, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 123913042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).