4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide

C30H31BrN4O2 — CID 16991684

About 4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide

4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991684) has the molecular formula C30H31BrN4O2 and a molecular weight of 559.51 g/mol. Its IUPAC name is 4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991684
• Molecular Formula: C30H31BrN4O2
• Molecular Weight: 559.51 g/mol
• Exact Mass: 558.16
• IUPAC Name: 4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: O=C(NCCCCCc1nc2ccccc2n1CC(=O)N1CCCc2ccccc21)c1ccc(Br)cc1
• InChI: InChI=1S/C30H31BrN4O2/c31-24-17-15-23(16-18-24)30(37)32-19-7-1-2-14-28-33-25-11-4-6-13-27(25)35(28)21-29(36)34-20-8-10-22-9-3-5-12-26(22)34/h3-6,9,11-13,15-18H,1-2,7-8,10,14,19-21H2,(H,32,37)
• InChIKey: PKOXWHKMANZHID-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991684) is 4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide.

What is the SMILES notation for 4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide is O=C(NCCCCCc1nc2ccccc2n1CC(=O)N1CCCc2ccccc21)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is PKOXWHKMANZHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN4O2/c31-24-17-15-23(16-18-24)30(37)32-19-7-1-2-14-28-33-25-11-4-6-13-27(25)35(28)21-29(36)34-20-8-10-22-9-3-5-12-26(22)34/h3-6,9,11-13,15-18H,1-2,7-8,10,14,19-21H2,(H,32,37).

What are the key properties of 4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide?

4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 559.51 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).