2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C28H34ClN7O2 — CID 10230448

About 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 10230448) has the molecular formula C28H34ClN7O2 and a molecular weight of 536.08 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
• PubChem CID: 10230448
• Molecular Formula: C28H34ClN7O2
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.25
• IUPAC Name: 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)c(Cl)c/c(=N\CCCN3CCCC3)n2O)cc1
• InChI: InChI=1S/C28H34ClN7O2/c29-23-16-25(33-11-4-14-35-12-1-2-13-35)36(38)24(27(23)21-5-3-6-22(30)15-21)17-26(37)34-18-19-7-9-20(10-8-19)28(31)32/h3,5-10,15-16,38H,1-2,4,11-14,17-18,30H2,(H3,31,32)(H,34,37)/b33-25+
• InChIKey: ZCWBKDXOWIYOGG-INKHBPHZSA-N
• XLogP: 3.16
• TPSA: 145.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The IUPAC name of 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 10230448) is 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The canonical SMILES for 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)c(Cl)c/c(=N\CCCN3CCCC3)n2O)cc1.

What is the InChIKey of 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The InChIKey is ZCWBKDXOWIYOGG-INKHBPHZSA-N. The full InChI is InChI=1S/C28H34ClN7O2/c29-23-16-25(33-11-4-14-35-12-1-2-13-35)36(38)24(27(23)21-5-3-6-22(30)15-21)17-26(37)34-18-19-7-9-20(10-8-19)28(31)32/h3,5-10,15-16,38H,1-2,4,11-14,17-18,30H2,(H3,31,32)(H,34,37)/b33-25+.

What are the key properties of 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 536.08 g/mol, XLogP of 3.16, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-aminophenyl)-4-chloro-1-hydroxy-6-(3-pyrrolidin-1-ylpropylimino)-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 10230448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).