[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone

C31H36ClN5O — CID 159554619

About [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 159554619) has the molecular formula C31H36ClN5O and a molecular weight of 530.12 g/mol. Its IUPAC name is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone
• PubChem CID: 159554619
• Molecular Formula: C31H36ClN5O
• Molecular Weight: 530.12 g/mol
• Exact Mass: 529.26
• IUPAC Name: [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone
• SMILES: C#Cc1cccc(N2CCCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)c(C)n3C)CC2)c1
• InChI: InChI=1S/C31H36ClN5O/c1-4-25-9-7-10-27(21-25)35-13-8-14-37(20-19-35)31(38)30-22-26(24(2)33(30)3)23-34-15-17-36(18-16-34)29-12-6-5-11-28(29)32/h1,5-7,9-12,21-22H,8,13-20,23H2,2-3H3
• InChIKey: IOZYHMBISWCWDQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 34.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.12
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone?

The IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone (CID 159554619) is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone?

The canonical SMILES for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone is C#Cc1cccc(N2CCCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)c(C)n3C)CC2)c1.

What is the InChIKey of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone?

The InChIKey is IOZYHMBISWCWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O/c1-4-25-9-7-10-27(21-25)35-13-8-14-37(20-19-35)31(38)30-22-26(24(2)33(30)3)23-34-15-17-36(18-16-34)29-12-6-5-11-28(29)32/h1,5-7,9-12,21-22H,8,13-20,23H2,2-3H3.

What are the key properties of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone?

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 530.12 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 159554619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).