1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one

C25H29N3O3 — CID 18829078

About 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one

1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one (PubChem CID 18829078) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one
• PubChem CID: 18829078
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one
• SMILES: CCN(CC)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1ccccn1
• InChI: InChI=1S/C25H29N3O3/c1-3-27(4-2)17-10-18-28-23(20-13-8-9-16-26-20)22(24(30)25(28)31)21(29)15-14-19-11-6-5-7-12-19/h5-9,11-16,23,30H,3-4,10,17-18H2,1-2H3/b15-14+
• InChIKey: IJLNKPQDAJCSHW-CCEZHUSRSA-N
• XLogP: 3.79
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one?

The IUPAC name of 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one (CID 18829078) is 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one.

What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one?

The canonical SMILES for 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one is CCN(CC)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1ccccn1.

What is the InChIKey of 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one?

The InChIKey is IJLNKPQDAJCSHW-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-27(4-2)17-10-18-28-23(20-13-8-9-16-26-20)22(24(30)25(28)31)21(29)15-14-19-11-6-5-7-12-19/h5-9,11-16,23,30H,3-4,10,17-18H2,1-2H3/b15-14+.

What are the key properties of 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one?

1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one has a molecular weight of 419.53 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 18829078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).