N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[1-[2-[methyl(oxan-4-yl)amino]ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride

C32H33Cl2N5O5 — CID 162322633

About N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[1-[2-[methyl(oxan-4-yl)amino]ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride

N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[1-[2-[methyl(oxan-4-yl)amino]ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride (PubChem CID 162322633) has the molecular formula C32H33Cl2N5O5 and a molecular weight of 638.55 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[1-[2-[methyl(oxan-4-yl)amino]ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[1-[2-[methyl(oxan-4-yl)amino]ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride
• PubChem CID: 162322633
• Molecular Formula: C32H33Cl2N5O5
• Molecular Weight: 638.55 g/mol
• Exact Mass: 637.19
• IUPAC Name: N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[1-[2-[methyl(oxan-4-yl)amino]ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride
• SMILES: CN(CCn1cccc(-c2ccc(C(=O)Nc3c(O)cccc3C(=O)Nc3ccc(Cl)cn3)cc2)c1=O)C1CCOCC1.Cl
• InChI: InChI=1S/C32H32ClN5O5.ClH/c1-37(24-13-18-43-19-14-24)16-17-38-15-3-5-25(32(38)42)21-7-9-22(10-8-21)30(40)36-29-26(4-2-6-27(29)39)31(41)35-28-12-11-23(33)20-34-28;/h2-12,15,20,24,39H,13-14,16-19H2,1H3,(H,36,40)(H,34,35,41);1H
• InChIKey: OZYITPPRYBWLLP-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
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 N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[1-[2-[methyl(oxan-4-yl)amino]ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride?

The IUPAC name of N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[1-[2-[methyl(oxan-4-yl)amino]ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride (CID 162322633) is N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[1-[2-[methyl(oxan-4-yl)amino]ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride.

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

The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[1-[2-[methyl(oxan-4-yl)amino]ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride is CN(CCn1cccc(-c2ccc(C(=O)Nc3c(O)cccc3C(=O)Nc3ccc(Cl)cn3)cc2)c1=O)C1CCOCC1.Cl.

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

The InChIKey is OZYITPPRYBWLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O5.ClH/c1-37(24-13-18-43-19-14-24)16-17-38-15-3-5-25(32(38)42)21-7-9-22(10-8-21)30(40)36-29-26(4-2-6-27(29)39)31(41)35-28-12-11-23(33)20-34-28;/h2-12,15,20,24,39H,13-14,16-19H2,1H3,(H,36,40)(H,34,35,41);1H.

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

N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[1-[2-[methyl(oxan-4-yl)amino]ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride has a molecular weight of 638.55 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[1-[2-[methyl(oxan-4-yl)amino]ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride is sourced from PubChem (CID 162322633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).