[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone

C28H31ClN6O — CID 153300010

About [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone (PubChem CID 153300010) has the molecular formula C28H31ClN6O and a molecular weight of 503.05 g/mol. Its IUPAC name is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone
• PubChem CID: 153300010
• Molecular Formula: C28H31ClN6O
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.22
• IUPAC Name: [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone
• SMILES: [C-]#[N+]c1cccc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)cn3C)CC2)c1
• InChI: InChI=1S/C28H31ClN6O/c1-30-23-6-5-7-24(19-23)33-14-16-35(17-15-33)28(36)27-18-22(20-31(27)2)21-32-10-12-34(13-11-32)26-9-4-3-8-25(26)29/h3-9,18-20H,10-17,21H2,2H3
• InChIKey: WXTBBSDDKLUYEI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 39.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone (CID 153300010) is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone is [C-]#[N+]c1cccc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)cn3C)CC2)c1.

What is the InChIKey of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone?

The InChIKey is WXTBBSDDKLUYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O/c1-30-23-6-5-7-24(19-23)33-14-16-35(17-15-33)28(36)27-18-22(20-31(27)2)21-32-10-12-34(13-11-32)26-9-4-3-8-25(26)29/h3-9,18-20H,10-17,21H2,2H3.

What are the key properties of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone?

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone has a molecular weight of 503.05 g/mol, XLogP of 4.51, 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-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 153300010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).