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

C39H40N4O6 — CID 25016269

IUPAC8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one
SMILESCN(CCOCc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C39H40N4O6/c1-43(25-31-23-41-38(49-31)39(47,29-8-4-2-5-9-29)30-10-6-3-7-11-30)20-21-48-26-28-14-12-27(13-15-28)22-40-24-35(45)32-16-18-34(44)37-33(32)17-19-36(46)42-37/h2-19,23,35,40,44-45,47H,20-22,24-26H2,1H3,(H,42,46)/t35-/m0/s1
InChIKeyZFEIUHHEQDUZNU-DHUJRADRSA-N
MW660.77 g/mol
LogP4.98
Rot. Bonds15

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

8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one (PubChem CID 25016269) has the molecular formula C39H40N4O6 and a molecular weight of 660.77 g/mol. Its IUPAC name is 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one
PubChem CID25016269
Molecular FormulaC39H40N4O6
Molecular Weight660.77 g/mol
Exact Mass660.29
IUPAC Name8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one
SMILESCN(CCOCc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C39H40N4O6/c1-43(25-31-23-41-38(49-31)39(47,29-8-4-2-5-9-29)30-10-6-3-7-11-30)20-21-48-26-28-14-12-27(13-15-28)22-40-24-35(45)32-16-18-34(44)37-33(32)17-19-36(46)42-37/h2-19,23,35,40,44-45,47H,20-22,24-26H2,1H3,(H,42,46)/t35-/m0/s1
InChIKeyZFEIUHHEQDUZNU-DHUJRADRSA-N
XLogP4.98
TPSA144.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.77
LogP ≤ 54.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one (CID 25016269) is 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one is CN(CCOCc1ccc(CNC[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-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one?
The InChIKey is ZFEIUHHEQDUZNU-DHUJRADRSA-N. The full InChI is InChI=1S/C39H40N4O6/c1-43(25-31-23-41-38(49-31)39(47,29-8-4-2-5-9-29)30-10-6-3-7-11-30)20-21-48-26-28-14-12-27(13-15-28)22-40-24-35(45)32-16-18-34(44)37-33(32)17-19-36(46)42-37/h2-19,23,35,40,44-45,47H,20-22,24-26H2,1H3,(H,42,46)/t35-/m0/s1.
What are the key properties of 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one?
8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 660.77 g/mol, XLogP of 4.98, 15 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-[[4-[2-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]ethoxymethyl]phenyl]methylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 25016269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).