2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium

C25H32N3O4+ — CID 6971940

About 2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium

2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 6971940) has the molecular formula C25H32N3O4+ and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
• PubChem CID: 6971940
• Molecular Formula: C25H32N3O4+
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.24
• IUPAC Name: 2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
• SMILES: Cc1cc(OCC(C)C)ccc1C(O)=C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccnc1
• InChI: InChI=1S/C25H31N3O4/c1-16(2)15-32-19-8-9-20(17(3)13-19)23(29)21-22(18-7-6-10-26-14-18)28(12-11-27(4)5)25(31)24(21)30/h6-10,13-14,16,22,29H,11-12,15H2,1-5H3/p+1/t22-/m0/s1
• InChIKey: YFRSFMGQKCGBTK-QFIPXVFZSA-O
• XLogP: 1.99
• TPSA: 84.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium?

The IUPAC name of 2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium (CID 6971940) is 2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium.

What is the SMILES notation for 2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium?

The canonical SMILES for 2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium is Cc1cc(OCC(C)C)ccc1C(O)=C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccnc1.

What is the InChIKey of 2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium?

The InChIKey is YFRSFMGQKCGBTK-QFIPXVFZSA-O. The full InChI is InChI=1S/C25H31N3O4/c1-16(2)15-32-19-8-9-20(17(3)13-19)23(29)21-22(18-7-6-10-26-14-18)28(12-11-27(4)5)25(31)24(21)30/h6-10,13-14,16,22,29H,11-12,15H2,1-5H3/p+1/t22-/m0/s1.

What are the key properties of 2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium?

2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 438.55 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 6971940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).