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

C34H48N4O4 — CID 58815876

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

ethyl 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate (PubChem CID 58815876) has the molecular formula C34H48N4O4 and a molecular weight of 576.78 g/mol. Its IUPAC name is ethyl 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate
• PubChem CID: 58815876
• Molecular Formula: C34H48N4O4
• Molecular Weight: 576.78 g/mol
• Exact Mass: 576.37
• IUPAC Name: ethyl 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate
• SMILES: C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCC(NCCCC(=O)OCC)CC3)c2)C[C@H]1C
• InChI: InChI=1S/C34H48N4O4/c1-5-18-37-23-26(4)38(24-25(37)3)33(28-11-8-13-31(39)22-28)27-10-7-12-29(21-27)34(41)36-19-15-30(16-20-36)35-17-9-14-32(40)42-6-2/h5,7-8,10-13,21-22,25-26,30,33,35,39H,1,6,9,14-20,23-24H2,2-4H3/t25-,26+,33-/m1/s1
• InChIKey: QCQHNUGWOGQEKE-YPMZNXIVSA-N
• XLogP: 4.60
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.78
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
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 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate?

The IUPAC name of ethyl 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate (CID 58815876) is ethyl 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate.

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

The canonical SMILES for ethyl 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCC(NCCCC(=O)OCC)CC3)c2)C[C@H]1C.

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

The InChIKey is QCQHNUGWOGQEKE-YPMZNXIVSA-N. The full InChI is InChI=1S/C34H48N4O4/c1-5-18-37-23-26(4)38(24-25(37)3)33(28-11-8-13-31(39)22-28)27-10-7-12-29(21-27)34(41)36-19-15-30(16-20-36)35-17-9-14-32(40)42-6-2/h5,7-8,10-13,21-22,25-26,30,33,35,39H,1,6,9,14-20,23-24H2,2-4H3/t25-,26+,33-/m1/s1.

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

ethyl 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate has a molecular weight of 576.78 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate is sourced from PubChem (CID 58815876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).