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

C30H31BrN4O2 — CID 16990712

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

3-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990712) has the molecular formula C30H31BrN4O2 and a molecular weight of 559.51 g/mol. Its IUPAC name is 3-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16990712
• Molecular Formula: C30H31BrN4O2
• Molecular Weight: 559.51 g/mol
• Exact Mass: 558.16
• IUPAC Name: 3-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)c1cccc(Br)c1
• InChI: InChI=1S/C30H31BrN4O2/c31-24-13-8-11-23(20-24)30(37)32-18-7-1-2-17-28-33-25-14-4-6-16-27(25)35(28)21-29(36)34-19-9-12-22-10-3-5-15-26(22)34/h3-6,8,10-11,13-16,20H,1-2,7,9,12,17-19,21H2,(H,32,37)
• InChIKey: AAATWOUQUCEFCU-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 3-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990712) is 3-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 3-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 3-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)c1cccc(Br)c1.

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

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

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

3-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 3-bromo-N-[5-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).