N-[3-[(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide

C29H29N3O5 — CID 108592084

About N-[3-[(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide

N-[3-[(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108592084) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[3-[(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108592084
• Molecular Formula: C29H29N3O5
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.21
• IUPAC Name: N-[3-[(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C2c2cccnc2)c1
• InChI: InChI=1S/C29H29N3O5/c1-17(2)16-37-24-11-10-20(13-18(24)3)27(34)25-26(21-7-6-12-30-15-21)32(29(36)28(25)35)23-9-5-8-22(14-23)31-19(4)33/h5-15,17,26,34H,16H2,1-4H3,(H,31,33)/b27-25+
• InChIKey: YDWNAMQHNCHXMG-IMVLJIQESA-N
• XLogP: 5.01
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-[3-[(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide (CID 108592084) is N-[3-[(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C2c2cccnc2)c1.

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

The InChIKey is YDWNAMQHNCHXMG-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29N3O5/c1-17(2)16-37-24-11-10-20(13-18(24)3)27(34)25-26(21-7-6-12-30-15-21)32(29(36)28(25)35)23-9-5-8-22(14-23)31-19(4)33/h5-15,17,26,34H,16H2,1-4H3,(H,31,33)/b27-25+.

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

N-[3-[(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 499.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108592084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).