5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride

C30H29Cl3N6O4 — CID 157413322

About 5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride

5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride (PubChem CID 157413322) has the molecular formula C30H29Cl3N6O4 and a molecular weight of 643.96 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride
• PubChem CID: 157413322
• Molecular Formula: C30H29Cl3N6O4
• Molecular Weight: 643.96 g/mol
• Exact Mass: 642.13
• IUPAC Name: 5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride
• SMILES: Cl.O=C(Nc1c(O)cc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2cccn(CCN3CCNCC3)c2=O)cc1
• InChI: InChI=1S/C30H28Cl2N6O4.ClH/c31-21-7-8-26(34-18-21)35-29(41)24-16-22(32)17-25(39)27(24)36-28(40)20-5-3-19(4-6-20)23-2-1-11-38(30(23)42)15-14-37-12-9-33-10-13-37;/h1-8,11,16-18,33,39H,9-10,12-15H2,(H,36,40)(H,34,35,41);1H
• InChIKey: SYHCAVGLTHCLAR-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 128.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.96
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride?

The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride (CID 157413322) is 5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride.

What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride?

The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride is Cl.O=C(Nc1c(O)cc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2cccn(CCN3CCNCC3)c2=O)cc1.

What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride?

The InChIKey is SYHCAVGLTHCLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N6O4.ClH/c31-21-7-8-26(34-18-21)35-29(41)24-16-22(32)17-25(39)27(24)36-28(40)20-5-3-19(4-6-20)23-2-1-11-38(30(23)42)15-14-37-12-9-33-10-13-37;/h1-8,11,16-18,33,39H,9-10,12-15H2,(H,36,40)(H,34,35,41);1H.

What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride?

5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride has a molecular weight of 643.96 g/mol, XLogP of 4.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride is sourced from PubChem (CID 157413322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).