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

C30H35N3O4 — CID 167598579

About 5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one

5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one (PubChem CID 167598579) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one
• PubChem CID: 167598579
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: 5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one
• SMILES: COCCNCC(CC1=C(O)C(=O)CC=N1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
• InChI: InChI=1S/C30H35N3O4/c1-36-17-14-31-21-27(20-28-30(35)29(34)12-13-32-28)26-10-8-24(9-11-26)3-2-23-4-6-25(7-5-23)22-33-15-18-37-19-16-33/h4-11,13,27,31,35H,12,14-22H2,1H3
• InChIKey: UEJOTGITMYIVEC-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one?

The IUPAC name of 5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one (CID 167598579) is 5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one.

What is the SMILES notation for 5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one?

The canonical SMILES for 5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one is COCCNCC(CC1=C(O)C(=O)CC=N1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.

What is the InChIKey of 5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one?

The InChIKey is UEJOTGITMYIVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-36-17-14-31-21-27(20-28-30(35)29(34)12-13-32-28)26-10-8-24(9-11-26)3-2-23-4-6-25(7-5-23)22-33-15-18-37-19-16-33/h4-11,13,27,31,35H,12,14-22H2,1H3.

What are the key properties of 5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one?

5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one has a molecular weight of 501.63 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one is sourced from PubChem (CID 167598579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).