4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

C32H32BrN7O — CID 142119615

About 4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (PubChem CID 142119615) has the molecular formula C32H32BrN7O and a molecular weight of 610.56 g/mol. Its IUPAC name is 4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
• PubChem CID: 142119615
• Molecular Formula: C32H32BrN7O
• Molecular Weight: 610.56 g/mol
• Exact Mass: 609.19
• IUPAC Name: 4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
• SMILES: C=C(Br)/C=N/C1=C(C)C(Cn2ccnc2C)=Cc2ccccc2C1N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C32H32BrN7O/c1-22(33)20-36-30-23(2)27(21-40-13-12-35-24(40)3)18-26-6-4-5-7-29(26)31(30)38-14-16-39(17-15-38)32(41)37-28-10-8-25(19-34)9-11-28/h4-13,18,20,31H,1,14-17,21H2,2-3H3,(H,37,41)/b36-20+
• InChIKey: HRJKPQZUQNHHPA-ZSNJKBEMSA-N
• XLogP: 6.30
• TPSA: 89.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (CID 142119615) is 4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is C=C(Br)/C=N/C1=C(C)C(Cn2ccnc2C)=Cc2ccccc2C1N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1.

What is the InChIKey of 4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The InChIKey is HRJKPQZUQNHHPA-ZSNJKBEMSA-N. The full InChI is InChI=1S/C32H32BrN7O/c1-22(33)20-36-30-23(2)27(21-40-13-12-35-24(40)3)18-26-6-4-5-7-29(26)31(30)38-14-16-39(17-15-38)32(41)37-28-10-8-25(19-34)9-11-28/h4-13,18,20,31H,1,14-17,21H2,2-3H3,(H,37,41)/b36-20+.

What are the key properties of 4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide has a molecular weight of 610.56 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-bromoprop-2-enylideneamino)-7-methyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 142119615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).