N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide

C34H25BrN4O2 — CID 126023050

About N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide

N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide (PubChem CID 126023050) has the molecular formula C34H25BrN4O2 and a molecular weight of 601.50 g/mol. Its IUPAC name is N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
• PubChem CID: 126023050
• Molecular Formula: C34H25BrN4O2
• Molecular Weight: 601.50 g/mol
• Exact Mass: 600.12
• IUPAC Name: N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
• SMILES: O=C(COc1cccc2cccnc12)N/N=C\c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1
• InChI: InChI=1S/C34H25BrN4O2/c35-28-16-18-29(19-17-28)39-30(24-9-3-1-4-10-24)21-27(34(39)26-11-5-2-6-12-26)22-37-38-32(40)23-41-31-15-7-13-25-14-8-20-36-33(25)31/h1-22H,23H2,(H,38,40)/b37-22-
• InChIKey: TYYPXLWIPAZUSV-GKVNEZTPSA-N
• XLogP: 7.65
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.50
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide?

The IUPAC name of N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide (CID 126023050) is N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide.

What is the SMILES notation for N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide?

The canonical SMILES for N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide is O=C(COc1cccc2cccnc12)N/N=C\c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1.

What is the InChIKey of N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide?

The InChIKey is TYYPXLWIPAZUSV-GKVNEZTPSA-N. The full InChI is InChI=1S/C34H25BrN4O2/c35-28-16-18-29(19-17-28)39-30(24-9-3-1-4-10-24)21-27(34(39)26-11-5-2-6-12-26)22-37-38-32(40)23-41-31-15-7-13-25-14-8-20-36-33(25)31/h1-22H,23H2,(H,38,40)/b37-22-.

What are the key properties of N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide?

N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide has a molecular weight of 601.50 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide is sourced from PubChem (CID 126023050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).