[4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone

C28H40N6O — CID 142349461

About [4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone

[4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 142349461) has the molecular formula C28H40N6O and a molecular weight of 476.67 g/mol. Its IUPAC name is [4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
• PubChem CID: 142349461
• Molecular Formula: C28H40N6O
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.33
• IUPAC Name: [4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
• SMILES: C/C=C(N)\C(=C/C)N1CCN(Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)n(C)c2C)CC1
• InChI: InChI=1S/C28H40N6O/c1-5-25(29)26(6-2)33-14-12-31(13-15-33)21-23-20-27(30(4)22(23)3)28(35)34-18-16-32(17-19-34)24-10-8-7-9-11-24/h5-11,20H,12-19,21,29H2,1-4H3/b25-5+,26-6+
• InChIKey: FBTYIPDKCCCVRR-GQBJSJAWSA-N
• XLogP: 3.18
• TPSA: 60.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 142349461) is [4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is C/C=C(N)\C(=C/C)N1CCN(Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)n(C)c2C)CC1.

What is the InChIKey of [4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The InChIKey is FBTYIPDKCCCVRR-GQBJSJAWSA-N. The full InChI is InChI=1S/C28H40N6O/c1-5-25(29)26(6-2)33-14-12-31(13-15-33)21-23-20-27(30(4)22(23)3)28(35)34-18-16-32(17-19-34)24-10-8-7-9-11-24/h5-11,20H,12-19,21,29H2,1-4H3/b25-5+,26-6+.

What are the key properties of [4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?

[4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 476.67 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 142349461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).