1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine

C28H37ClN4 — CID 142130202

About 1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine

1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine (PubChem CID 142130202) has the molecular formula C28H37ClN4 and a molecular weight of 465.09 g/mol. Its IUPAC name is 1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine.

Molecular Properties

• Compound Name: 1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine
• PubChem CID: 142130202
• Molecular Formula: C28H37ClN4
• Molecular Weight: 465.09 g/mol
• Exact Mass: 464.27
• IUPAC Name: 1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine
• SMILES: C=C/C=C\C1=C(C)C(N2CCN(CCCCCc3cnc[nH]3)CC2)c2ccc(Cl)cc2CC1
• InChI: InChI=1S/C28H37ClN4/c1-3-4-8-23-10-11-24-19-25(29)12-13-27(24)28(22(23)2)33-17-15-32(16-18-33)14-7-5-6-9-26-20-30-21-31-26/h3-4,8,12-13,19-21,28H,1,5-7,9-11,14-18H2,2H3,(H,30,31)/b8-4-
• InChIKey: MUSAVDDLPFRJKM-YWEYNIOJSA-N
• XLogP: 6.14
• TPSA: 35.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.09
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine?

The IUPAC name of 1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine (CID 142130202) is 1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine.

What is the SMILES notation for 1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine?

The canonical SMILES for 1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine is C=C/C=C\C1=C(C)C(N2CCN(CCCCCc3cnc[nH]3)CC2)c2ccc(Cl)cc2CC1.

What is the InChIKey of 1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine?

The InChIKey is MUSAVDDLPFRJKM-YWEYNIOJSA-N. The full InChI is InChI=1S/C28H37ClN4/c1-3-4-8-23-10-11-24-19-25(29)12-13-27(24)28(22(23)2)33-17-15-32(16-18-33)14-7-5-6-9-26-20-30-21-31-26/h3-4,8,12-13,19-21,28H,1,5-7,9-11,14-18H2,2H3,(H,30,31)/b8-4-.

What are the key properties of 1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine?

1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine has a molecular weight of 465.09 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[(1Z)-buta-1,3-dienyl]-2-chloro-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]-4-[5-(1H-imidazol-5-yl)pentyl]piperazine is sourced from PubChem (CID 142130202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).