2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide

C25H26N6O3 — CID 123477781

About 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide

2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide (PubChem CID 123477781) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide
• PubChem CID: 123477781
• Molecular Formula: C25H26N6O3
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.21
• IUPAC Name: 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide
• SMILES: [H]/N=C(\C(N)=O)c1cc(C(/C=N/[H])/C=N/C)ccc1Nc1cccc(C#CC2(O)CCN(C)C2=O)c1
• InChI: InChI=1S/C25H26N6O3/c1-29-15-18(14-26)17-6-7-21(20(13-17)22(27)23(28)32)30-19-5-3-4-16(12-19)8-9-25(34)10-11-31(2)24(25)33/h3-7,12-15,18,26-27,30,34H,10-11H2,1-2H3,(H2,28,32)/b26-14+,27-22-,29-15+
• InChIKey: RPIFMKZTPCIKMI-NUUWUUGCSA-N
• XLogP: 1.66
• TPSA: 155.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide?

The IUPAC name of 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide (CID 123477781) is 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide.

What is the SMILES notation for 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide?

The canonical SMILES for 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide is [H]/N=C(\C(N)=O)c1cc(C(/C=N/[H])/C=N/C)ccc1Nc1cccc(C#CC2(O)CCN(C)C2=O)c1.

What is the InChIKey of 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide?

The InChIKey is RPIFMKZTPCIKMI-NUUWUUGCSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-29-15-18(14-26)17-6-7-21(20(13-17)22(27)23(28)32)30-19-5-3-4-16(12-19)8-9-25(34)10-11-31(2)24(25)33/h3-7,12-15,18,26-27,30,34H,10-11H2,1-2H3,(H2,28,32)/b26-14+,27-22-,29-15+.

What are the key properties of 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide?

2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide has a molecular weight of 458.52 g/mol, XLogP of 1.66, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide is sourced from PubChem (CID 123477781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).