1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone

C28H41N3O — CID 142987512

About 1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone

1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone (PubChem CID 142987512) has the molecular formula C28H41N3O and a molecular weight of 435.66 g/mol. Its IUPAC name is 1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone
• PubChem CID: 142987512
• Molecular Formula: C28H41N3O
• Molecular Weight: 435.66 g/mol
• Exact Mass: 435.32
• IUPAC Name: 1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone
• SMILES: C=C/C=C(\C=C/C)c1ccc([C@H](C)N2CCN(C3(C)CCN(C(C)=O)CC3)C[C@H]2C)cc1
• InChI: InChI=1S/C28H41N3O/c1-7-9-26(10-8-2)27-13-11-25(12-14-27)23(4)31-20-19-30(21-22(31)3)28(6)15-17-29(18-16-28)24(5)32/h7-14,22-23H,1,15-21H2,2-6H3/b10-8-,26-9+/t22-,23+/m1/s1
• InChIKey: PFYFOPMVLVSXDN-DILOTRHUSA-N
• XLogP: 5.30
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone (CID 142987512) is 1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone is C=C/C=C(\C=C/C)c1ccc([C@H](C)N2CCN(C3(C)CCN(C(C)=O)CC3)C[C@H]2C)cc1.

What is the InChIKey of 1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone?

The InChIKey is PFYFOPMVLVSXDN-DILOTRHUSA-N. The full InChI is InChI=1S/C28H41N3O/c1-7-9-26(10-8-2)27-13-11-25(12-14-27)23(4)31-20-19-30(21-22(31)3)28(6)15-17-29(18-16-28)24(5)32/h7-14,22-23H,1,15-21H2,2-6H3/b10-8-,26-9+/t22-,23+/m1/s1.

What are the key properties of 1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone?

1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone has a molecular weight of 435.66 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 142987512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).