8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one

C40H42N4O6 — CID 25016011

About 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one

8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one (PubChem CID 25016011) has the molecular formula C40H42N4O6 and a molecular weight of 674.80 g/mol. Its IUPAC name is 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
• PubChem CID: 25016011
• Molecular Formula: C40H42N4O6
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.31
• IUPAC Name: 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
• SMILES: CN(CCCOc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1
• InChI: InChI=1S/C40H42N4O6/c1-44(27-32-25-42-39(50-32)40(48,29-9-4-2-5-10-29)30-11-6-3-7-12-30)23-8-24-49-31-15-13-28(14-16-31)21-22-41-26-36(46)33-17-19-35(45)38-34(33)18-20-37(47)43-38/h2-7,9-20,25,36,41,45-46,48H,8,21-24,26-27H2,1H3,(H,43,47)/t36-/m0/s1
• InChIKey: XIVGZMCQOYCALY-BHVANESWSA-N
• XLogP: 5.27
• TPSA: 144.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	5.27
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 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?

The IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one (CID 25016011) is 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one.

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

The canonical SMILES for 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one is CN(CCCOc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1.

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

The InChIKey is XIVGZMCQOYCALY-BHVANESWSA-N. The full InChI is InChI=1S/C40H42N4O6/c1-44(27-32-25-42-39(50-32)40(48,29-9-4-2-5-10-29)30-11-6-3-7-12-30)23-8-24-49-31-15-13-28(14-16-31)21-22-41-26-36(46)33-17-19-35(45)38-34(33)18-20-37(47)43-38/h2-7,9-20,25,36,41,45-46,48H,8,21-24,26-27H2,1H3,(H,43,47)/t36-/m0/s1.

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

8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 674.80 g/mol, XLogP of 5.27, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 25016011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).