2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide

C28H24ClN5O5 — CID 1057778

About 2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide

2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide (PubChem CID 1057778) has the molecular formula C28H24ClN5O5 and a molecular weight of 545.98 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
• PubChem CID: 1057778
• Molecular Formula: C28H24ClN5O5
• Molecular Weight: 545.98 g/mol
• Exact Mass: 545.15
• IUPAC Name: 2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
• SMILES: COc1cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3)CC2)nc2ccccc12
• InChI: InChI=1S/C28H24ClN5O5/c1-39-26-17-25(31-24-5-3-2-4-22(24)26)28(36)33-14-12-32(13-15-33)19-8-6-18(7-9-19)30-27(35)21-11-10-20(34(37)38)16-23(21)29/h2-11,16-17H,12-15H2,1H3,(H,30,35)
• InChIKey: ANWCEBVBRRMZER-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 117.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.98
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide (CID 1057778) is 2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide is COc1cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3)CC2)nc2ccccc12.

What is the InChIKey of 2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide?

The InChIKey is ANWCEBVBRRMZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O5/c1-39-26-17-25(31-24-5-3-2-4-22(24)26)28(36)33-14-12-32(13-15-33)19-8-6-18(7-9-19)30-27(35)21-11-10-20(34(37)38)16-23(21)29/h2-11,16-17H,12-15H2,1H3,(H,30,35).

What are the key properties of 2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide?

2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide has a molecular weight of 545.98 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 1057778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).