8-hydroxy-5-[1-hydroxy-2-[2-[4-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one

C33H39N3O4 — CID 123159230

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

8-hydroxy-5-[1-hydroxy-2-[2-[4-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one (PubChem CID 123159230) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 8-hydroxy-5-[1-hydroxy-2-[2-[4-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 8-hydroxy-5-[1-hydroxy-2-[2-[4-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
• PubChem CID: 123159230
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: 8-hydroxy-5-[1-hydroxy-2-[2-[4-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
• SMILES: CC(C)N1CCC(c2ccccc2)(c2cc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)ccc2O)CC1
• InChI: InChI=1S/C33H39N3O4/c1-22(2)36-18-15-33(16-19-36,24-6-4-3-5-7-24)27-20-23(8-11-28(27)37)14-17-34-21-30(39)25-9-12-29(38)32-26(25)10-13-31(40)35-32/h3-13,20,22,30,34,37-39H,14-19,21H2,1-2H3,(H,35,40)
• InChIKey: VUUUJHVWCUFUAO-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 108.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one?

The IUPAC name of 8-hydroxy-5-[1-hydroxy-2-[2-[4-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one (CID 123159230) is 8-hydroxy-5-[1-hydroxy-2-[2-[4-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one.

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

The canonical SMILES for 8-hydroxy-5-[1-hydroxy-2-[2-[4-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one is CC(C)N1CCC(c2ccccc2)(c2cc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)ccc2O)CC1.

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

The InChIKey is VUUUJHVWCUFUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-22(2)36-18-15-33(16-19-36,24-6-4-3-5-7-24)27-20-23(8-11-28(27)37)14-17-34-21-30(39)25-9-12-29(38)32-26(25)10-13-31(40)35-32/h3-13,20,22,30,34,37-39H,14-19,21H2,1-2H3,(H,35,40).

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

8-hydroxy-5-[1-hydroxy-2-[2-[4-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 541.69 g/mol, XLogP of 4.60, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-5-[1-hydroxy-2-[2-[4-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 123159230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).