5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one

C30H33N3O4 — CID 167557146

IUPAC5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one
SMILESO=C1CC=NC(CC(CO)c2ccc(C#Cc3ccc(CN4CC(N5CCOCC5)C4)cc3)cc2)=C1O
InChIInChI=1S/C30H33N3O4/c34-21-26(17-28-30(36)29(35)11-12-31-28)25-9-7-23(8-10-25)2-1-22-3-5-24(6-4-22)18-32-19-27(20-32)33-13-15-37-16-14-33/h3-10,12,26-27,34,36H,11,13-21H2
InChIKeyHMJMSXLLUKVQDE-UHFFFAOYSA-N
MW499.61 g/mol
LogP2.88
Rot. Bonds7

About 5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one

5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one (PubChem CID 167557146) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one.

Molecular Properties

Compound Name5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one
PubChem CID167557146
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one
SMILESO=C1CC=NC(CC(CO)c2ccc(C#Cc3ccc(CN4CC(N5CCOCC5)C4)cc3)cc2)=C1O
InChIInChI=1S/C30H33N3O4/c34-21-26(17-28-30(36)29(35)11-12-31-28)25-9-7-23(8-10-25)2-1-22-3-5-24(6-4-22)18-32-19-27(20-32)33-13-15-37-16-14-33/h3-10,12,26-27,34,36H,11,13-21H2
InChIKeyHMJMSXLLUKVQDE-UHFFFAOYSA-N
XLogP2.88
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one?
The IUPAC name of 5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one (CID 167557146) is 5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one.
What is the SMILES notation for 5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one?
The canonical SMILES for 5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one is O=C1CC=NC(CC(CO)c2ccc(C#Cc3ccc(CN4CC(N5CCOCC5)C4)cc3)cc2)=C1O.
What is the InChIKey of 5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one?
The InChIKey is HMJMSXLLUKVQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c34-21-26(17-28-30(36)29(35)11-12-31-28)25-9-7-23(8-10-25)2-1-22-3-5-24(6-4-22)18-32-19-27(20-32)33-13-15-37-16-14-33/h3-10,12,26-27,34,36H,11,13-21H2.
What are the key properties of 5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one?
5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one has a molecular weight of 499.61 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-[3-hydroxy-2-[4-[2-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one is sourced from PubChem (CID 167557146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).