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

C32H34BrN7O — CID 142251963

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

4-[6-(2-bromoethylideneamino)-7-ethyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (PubChem CID 142251963) has the molecular formula C32H34BrN7O and a molecular weight of 612.58 g/mol. Its IUPAC name is 4-[6-(2-bromoethylideneamino)-7-ethyl-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-bromoethylideneamino)-7-ethyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
• PubChem CID: 142251963
• Molecular Formula: C32H34BrN7O
• Molecular Weight: 612.58 g/mol
• Exact Mass: 611.20
• IUPAC Name: 4-[6-(2-bromoethylideneamino)-7-ethyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
• SMILES: CCC1=C(/N=C/CBr)C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccccc2C=C1Cn1ccnc1C
• InChI: InChI=1S/C32H34BrN7O/c1-3-28-26(22-40-15-14-35-23(40)2)20-25-6-4-5-7-29(25)31(30(28)36-13-12-33)38-16-18-39(19-17-38)32(41)37-27-10-8-24(21-34)9-11-27/h4-11,13-15,20,31H,3,12,16-19,22H2,1-2H3,(H,37,41)/b36-13+
• InChIKey: RYQONSXVSQRRLW-FIFHTESVSA-N
• XLogP: 6.18
• TPSA: 89.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-bromoethylideneamino)-7-ethyl-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-bromoethylideneamino)-7-ethyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (CID 142251963) is 4-[6-(2-bromoethylideneamino)-7-ethyl-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-bromoethylideneamino)-7-ethyl-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-bromoethylideneamino)-7-ethyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is CCC1=C(/N=C/CBr)C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccccc2C=C1Cn1ccnc1C.

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

The InChIKey is RYQONSXVSQRRLW-FIFHTESVSA-N. The full InChI is InChI=1S/C32H34BrN7O/c1-3-28-26(22-40-15-14-35-23(40)2)20-25-6-4-5-7-29(25)31(30(28)36-13-12-33)38-16-18-39(19-17-38)32(41)37-27-10-8-24(21-34)9-11-27/h4-11,13-15,20,31H,3,12,16-19,22H2,1-2H3,(H,37,41)/b36-13+.

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

4-[6-(2-bromoethylideneamino)-7-ethyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide has a molecular weight of 612.58 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-bromoethylideneamino)-7-ethyl-8-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 142251963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).