methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate

C26H22ClN5O4 — CID 56960766

About methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate

methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate (PubChem CID 56960766) has the molecular formula C26H22ClN5O4 and a molecular weight of 503.95 g/mol. Its IUPAC name is methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate
• PubChem CID: 56960766
• Molecular Formula: C26H22ClN5O4
• Molecular Weight: 503.95 g/mol
• Exact Mass: 503.14
• IUPAC Name: methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)C(=O)N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)cc1
• InChI: InChI=1S/C26H22ClN5O4/c1-36-26(35)17-4-2-16(3-5-17)23(33)25(34)32-12-10-31(11-13-32)22-9-6-18(15-28-22)24-29-20-8-7-19(27)14-21(20)30-24/h2-9,14-15H,10-13H2,1H3,(H,29,30)
• InChIKey: KYJNYNXGKMCBLK-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.95
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate?

The IUPAC name of methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate (CID 56960766) is methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate.

What is the SMILES notation for methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate?

The canonical SMILES for methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate is COC(=O)c1ccc(C(=O)C(=O)N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)cc1.

What is the InChIKey of methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate?

The InChIKey is KYJNYNXGKMCBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O4/c1-36-26(35)17-4-2-16(3-5-17)23(33)25(34)32-12-10-31(11-13-32)22-9-6-18(15-28-22)24-29-20-8-7-19(27)14-21(20)30-24/h2-9,14-15H,10-13H2,1H3,(H,29,30).

What are the key properties of methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate?

methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate has a molecular weight of 503.95 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoacetyl]benzoate is sourced from PubChem (CID 56960766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).