2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol

C28H51N3O — CID 126662008

About 2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol

2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol (PubChem CID 126662008) has the molecular formula C28H51N3O and a molecular weight of 445.74 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol
• PubChem CID: 126662008
• Molecular Formula: C28H51N3O
• Molecular Weight: 445.74 g/mol
• Exact Mass: 445.40
• IUPAC Name: 2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol
• SMILES: CCN1CCN(CC(O)C2CC=C([C@@H](C)/C=C\C(C)CCC3CCN(C)CC3)CC2)CC1
• InChI: InChI=1S/C28H51N3O/c1-5-30-18-20-31(21-19-30)22-28(32)27-12-10-26(11-13-27)24(3)8-6-23(2)7-9-25-14-16-29(4)17-15-25/h6,8,10,23-25,27-28,32H,5,7,9,11-22H2,1-4H3/b8-6-/t23?,24-,27?,28?/m0/s1
• InChIKey: WTGKAEOEUDSHQX-XUFYLFEDSA-N
• XLogP: 4.66
• TPSA: 29.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.74
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol?

The IUPAC name of 2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol (CID 126662008) is 2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol.

What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol?

The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol is CCN1CCN(CC(O)C2CC=C([C@@H](C)/C=C\C(C)CCC3CCN(C)CC3)CC2)CC1.

What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol?

The InChIKey is WTGKAEOEUDSHQX-XUFYLFEDSA-N. The full InChI is InChI=1S/C28H51N3O/c1-5-30-18-20-31(21-19-30)22-28(32)27-12-10-26(11-13-27)24(3)8-6-23(2)7-9-25-14-16-29(4)17-15-25/h6,8,10,23-25,27-28,32H,5,7,9,11-22H2,1-4H3/b8-6-/t23?,24-,27?,28?/m0/s1.

What are the key properties of 2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol?

2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol has a molecular weight of 445.74 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylpiperazin-1-yl)-1-[4-[(Z,2S)-5-methyl-7-(1-methylpiperidin-4-yl)hept-3-en-2-yl]cyclohex-3-en-1-yl]ethanol is sourced from PubChem (CID 126662008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).