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

C36H36N4O5S — CID 44815887

IUPAC8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCc3ccc(CNCCc4cnc(C(O)(c5ccccc5)c5ccccc5)o4)s3)ccc(O)c2[nH]1
InChIInChI=1S/C36H36N4O5S/c41-31-15-13-29(30-14-16-33(43)40-34(30)31)32(42)23-38-20-18-27-11-12-28(46-27)22-37-19-17-26-21-39-35(45-26)36(44,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,21,32,37-38,41-42,44H,17-20,22-23H2,(H,40,43)/t32-/m0/s1
InChIKeyCVTBTMPFGHIIPG-YTTGMZPUSA-N
MW636.77 g/mol
LogP4.77
Rot. Bonds14

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

8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one (PubChem CID 44815887) has the molecular formula C36H36N4O5S and a molecular weight of 636.77 g/mol. Its IUPAC name is 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one
PubChem CID44815887
Molecular FormulaC36H36N4O5S
Molecular Weight636.77 g/mol
Exact Mass636.24
IUPAC Name8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCc3ccc(CNCCc4cnc(C(O)(c5ccccc5)c5ccccc5)o4)s3)ccc(O)c2[nH]1
InChIInChI=1S/C36H36N4O5S/c41-31-15-13-29(30-14-16-33(43)40-34(30)31)32(42)23-38-20-18-27-11-12-28(46-27)22-37-19-17-26-21-39-35(45-26)36(44,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,21,32,37-38,41-42,44H,17-20,22-23H2,(H,40,43)/t32-/m0/s1
InChIKeyCVTBTMPFGHIIPG-YTTGMZPUSA-N
XLogP4.77
TPSA143.64 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.77
LogP ≤ 54.77
H-Bond Donors ≤ 56
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-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one (CID 44815887) is 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one is O=c1ccc2c([C@@H](O)CNCCc3ccc(CNCCc4cnc(C(O)(c5ccccc5)c5ccccc5)o4)s3)ccc(O)c2[nH]1.
What is the InChIKey of 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one?
The InChIKey is CVTBTMPFGHIIPG-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H36N4O5S/c41-31-15-13-29(30-14-16-33(43)40-34(30)31)32(42)23-38-20-18-27-11-12-28(46-27)22-37-19-17-26-21-39-35(45-26)36(44,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,21,32,37-38,41-42,44H,17-20,22-23H2,(H,40,43)/t32-/m0/s1.
What are the key properties of 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one?
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 636.77 g/mol, XLogP of 4.77, 14 rotatable bonds, 6 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-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 44815887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).