ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate

C32H44N4O4 — CID 89085469

About ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate

ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate (PubChem CID 89085469) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate
• PubChem CID: 89085469
• Molecular Formula: C32H44N4O4
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.34
• IUPAC Name: ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate
• SMILES: C=CCN1C[C@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCN(CCC(=O)OCC)CC3)c2)C[C@H]1C
• InChI: InChI=1S/C32H44N4O4/c1-5-14-35-22-25(4)36(23-24(35)3)31(27-10-8-12-29(37)21-27)26-9-7-11-28(20-26)32(39)34-18-16-33(17-19-34)15-13-30(38)40-6-2/h5,7-12,20-21,24-25,31,37H,1,6,13-19,22-23H2,2-4H3/t24-,25+,31?/m1/s1
• InChIKey: SJNKMGXGAVRMCI-HVFKJYJOSA-N
• XLogP: 3.77
• TPSA: 76.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate (CID 89085469) is ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate is C=CCN1C[C@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCN(CCC(=O)OCC)CC3)c2)C[C@H]1C.

What is the InChIKey of ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate?

The InChIKey is SJNKMGXGAVRMCI-HVFKJYJOSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-5-14-35-22-25(4)36(23-24(35)3)31(27-10-8-12-29(37)21-27)26-9-7-11-28(20-26)32(39)34-18-16-33(17-19-34)15-13-30(38)40-6-2/h5,7-12,20-21,24-25,31,37H,1,6,13-19,22-23H2,2-4H3/t24-,25+,31?/m1/s1.

What are the key properties of ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate?

ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate has a molecular weight of 548.73 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 89085469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).