5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C41H50N4O6 — CID 44815228

About 5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 44815228) has the molecular formula C41H50N4O6 and a molecular weight of 694.87 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• PubChem CID: 44815228
• Molecular Formula: C41H50N4O6
• Molecular Weight: 694.87 g/mol
• Exact Mass: 694.37
• IUPAC Name: 5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• SMILES: CN(CCCOc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
• InChI: InChI=1S/C41H50N4O6/c1-45(24-21-33-27-43-40(51-33)41(49,30-11-4-2-5-12-30)31-13-6-3-7-14-31)23-9-25-50-32-15-8-10-29(26-32)20-22-42-28-37(47)34-16-18-36(46)39-35(34)17-19-38(48)44-39/h2,4-5,8,10-12,15-19,26-27,31,37,42,46-47,49H,3,6-7,9,13-14,20-25,28H2,1H3,(H,44,48)/t37-,41-/m0/s1
• InChIKey: HDHLCXPDCDMUOI-IOPIWRGFSA-N
• XLogP: 5.85
• TPSA: 144.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.87
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	5
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-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The IUPAC name of 5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 44815228) is 5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

What is the SMILES notation for 5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The canonical SMILES for 5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is CN(CCCOc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.

What is the InChIKey of 5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The InChIKey is HDHLCXPDCDMUOI-IOPIWRGFSA-N. The full InChI is InChI=1S/C41H50N4O6/c1-45(24-21-33-27-43-40(51-33)41(49,30-11-4-2-5-12-30)31-13-6-3-7-14-31)23-9-25-50-32-15-8-10-29(26-32)20-22-42-28-37(47)34-16-18-36(46)39-35(34)17-19-38(48)44-39/h2,4-5,8,10-12,15-19,26-27,31,37,42,46-47,49H,3,6-7,9,13-14,20-25,28H2,1H3,(H,44,48)/t37-,41-/m0/s1.

What are the key properties of 5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 694.87 g/mol, XLogP of 5.85, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 44815228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).