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

C42H49N3O6 — CID 123325890

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

8-hydroxy-5-[1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-[1-(2-methoxyethyl)-4-phenylpiperidin-4-yl]phenyl]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one (PubChem CID 123325890) has the molecular formula C42H49N3O6 and a molecular weight of 691.87 g/mol. Its IUPAC name is 8-hydroxy-5-[1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-[1-(2-methoxyethyl)-4-phenylpiperidin-4-yl]phenyl]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 8-hydroxy-5-[1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-[1-(2-methoxyethyl)-4-phenylpiperidin-4-yl]phenyl]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
• PubChem CID: 123325890
• Molecular Formula: C42H49N3O6
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.36
• IUPAC Name: 8-hydroxy-5-[1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-[1-(2-methoxyethyl)-4-phenylpiperidin-4-yl]phenyl]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
• SMILES: COCCN1CCC(c2ccccc2)(c2cc(CCCOc3ccc(CCNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2O)CC1
• InChI: InChI=1S/C42H49N3O6/c1-50-27-25-45-23-20-42(21-24-45,32-7-3-2-4-8-32)36-28-31(11-16-37(36)46)6-5-26-51-33-12-9-30(10-13-33)19-22-43-29-39(48)34-14-17-38(47)41-35(34)15-18-40(49)44-41/h2-4,7-18,28,39,43,46-48H,5-6,19-27,29H2,1H3,(H,44,49)
• InChIKey: IMZVATVVTLCAED-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 127.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	5
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 8-hydroxy-5-[1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-[1-(2-methoxyethyl)-4-phenylpiperidin-4-yl]phenyl]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?

The IUPAC name of 8-hydroxy-5-[1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-[1-(2-methoxyethyl)-4-phenylpiperidin-4-yl]phenyl]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one (CID 123325890) is 8-hydroxy-5-[1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-[1-(2-methoxyethyl)-4-phenylpiperidin-4-yl]phenyl]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one.

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

The canonical SMILES for 8-hydroxy-5-[1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-[1-(2-methoxyethyl)-4-phenylpiperidin-4-yl]phenyl]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one is COCCN1CCC(c2ccccc2)(c2cc(CCCOc3ccc(CCNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2O)CC1.

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

The InChIKey is IMZVATVVTLCAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N3O6/c1-50-27-25-45-23-20-42(21-24-45,32-7-3-2-4-8-32)36-28-31(11-16-37(36)46)6-5-26-51-33-12-9-30(10-13-33)19-22-43-29-39(48)34-14-17-38(47)41-35(34)15-18-40(49)44-41/h2-4,7-18,28,39,43,46-48H,5-6,19-27,29H2,1H3,(H,44,49).

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

8-hydroxy-5-[1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-[1-(2-methoxyethyl)-4-phenylpiperidin-4-yl]phenyl]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 691.87 g/mol, XLogP of 5.84, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-5-[1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-[1-(2-methoxyethyl)-4-phenylpiperidin-4-yl]phenyl]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 123325890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).