3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

C33H36ClFN6O4 — CID 155725121

About 3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 155725121) has the molecular formula C33H36ClFN6O4 and a molecular weight of 635.14 g/mol. Its IUPAC name is 3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 155725121
• Molecular Formula: C33H36ClFN6O4
• Molecular Weight: 635.14 g/mol
• Exact Mass: 634.25
• IUPAC Name: 3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CN(N)/C=C(\N)CCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C33H36ClFN6O4/c1-33(25-8-7-22(34)17-26(25)35)44-29-5-3-4-24(31(29)45-33)20-10-13-40(14-11-20)19-30-38-27-9-6-21(32(42)43)16-28(27)41(30)15-12-23(36)18-39(2)37/h3-9,16-18,20H,10-15,19,36-37H2,1-2H3,(H,42,43)/b23-18-
• InChIKey: UGGNHFVMYIGZMI-NKFKGCMQSA-N
• XLogP: 5.55
• TPSA: 132.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.14
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 155725121) is 3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is CN(N)/C=C(\N)CCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is UGGNHFVMYIGZMI-NKFKGCMQSA-N. The full InChI is InChI=1S/C33H36ClFN6O4/c1-33(25-8-7-22(34)17-26(25)35)44-29-5-3-4-24(31(29)45-33)20-10-13-40(14-11-20)19-30-38-27-9-6-21(32(42)43)16-28(27)41(30)15-12-23(36)18-39(2)37/h3-9,16-18,20H,10-15,19,36-37H2,1-2H3,(H,42,43)/b23-18-.

What are the key properties of 3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 635.14 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-3-amino-4-[amino(methyl)amino]but-3-enyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155725121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).