ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate

C36H52N4O4 — CID 89085486

About ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate

ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate (PubChem CID 89085486) has the molecular formula C36H52N4O4 and a molecular weight of 604.84 g/mol. Its IUPAC name is ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate.

Molecular Properties

• Compound Name: ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
• PubChem CID: 89085486
• Molecular Formula: C36H52N4O4
• Molecular Weight: 604.84 g/mol
• Exact Mass: 604.40
• IUPAC Name: ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
• SMILES: C=CCN1C[C@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCN(CCCCCCC(=O)OCC)CC3)c2)C[C@H]1C
• InChI: InChI=1S/C36H52N4O4/c1-5-18-39-26-29(4)40(27-28(39)3)35(31-14-12-16-33(41)25-31)30-13-11-15-32(24-30)36(43)38-22-20-37(21-23-38)19-10-8-7-9-17-34(42)44-6-2/h5,11-16,24-25,28-29,35,41H,1,6-10,17-23,26-27H2,2-4H3/t28-,29+,35?/m1/s1
• InChIKey: ROOBPASCSAHOGU-AUYWKQLASA-N
• XLogP: 5.33
• TPSA: 76.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.84
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate?

The IUPAC name of ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate (CID 89085486) is ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate.

What is the SMILES notation for ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate?

The canonical SMILES for ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate is C=CCN1C[C@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCN(CCCCCCC(=O)OCC)CC3)c2)C[C@H]1C.

What is the InChIKey of ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate?

The InChIKey is ROOBPASCSAHOGU-AUYWKQLASA-N. The full InChI is InChI=1S/C36H52N4O4/c1-5-18-39-26-29(4)40(27-28(39)3)35(31-14-12-16-33(41)25-31)30-13-11-15-32(24-30)36(43)38-22-20-37(21-23-38)19-10-8-7-9-17-34(42)44-6-2/h5,11-16,24-25,28-29,35,41H,1,6-10,17-23,26-27H2,2-4H3/t28-,29+,35?/m1/s1.

What are the key properties of ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate?

ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate has a molecular weight of 604.84 g/mol, XLogP of 5.33, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate is sourced from PubChem (CID 89085486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).