1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one

C27H28N2O4 — CID 146616789

IUPAC1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one
SMILESO=c1cccc(CC(CO)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)n1O
InChIInChI=1S/C27H28N2O4/c30-20-25(18-26-2-1-3-27(31)29(26)32)24-12-10-22(11-13-24)5-4-21-6-8-23(9-7-21)19-28-14-16-33-17-15-28/h1-3,6-13,25,30,32H,14-20H2
InChIKeyILQRREZCRHCGKJ-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.64
Rot. Bonds6

About 1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one

1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one (PubChem CID 146616789) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one.

Molecular Properties

Compound Name1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one
PubChem CID146616789
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one
SMILESO=c1cccc(CC(CO)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)n1O
InChIInChI=1S/C27H28N2O4/c30-20-25(18-26-2-1-3-27(31)29(26)32)24-12-10-22(11-13-24)5-4-21-6-8-23(9-7-21)19-28-14-16-33-17-15-28/h1-3,6-13,25,30,32H,14-20H2
InChIKeyILQRREZCRHCGKJ-UHFFFAOYSA-N
XLogP2.64
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one?
The IUPAC name of 1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one (CID 146616789) is 1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one.
What is the SMILES notation for 1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one?
The canonical SMILES for 1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one is O=c1cccc(CC(CO)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)n1O.
What is the InChIKey of 1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one?
The InChIKey is ILQRREZCRHCGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c30-20-25(18-26-2-1-3-27(31)29(26)32)24-12-10-22(11-13-24)5-4-21-6-8-23(9-7-21)19-28-14-16-33-17-15-28/h1-3,6-13,25,30,32H,14-20H2.
What are the key properties of 1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one?
1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one has a molecular weight of 444.53 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-[3-hydroxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyridin-2-one is sourced from PubChem (CID 146616789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).