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

C36H44N4O4 — CID 12004030

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

methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate (PubChem CID 12004030) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
• PubChem CID: 12004030
• Molecular Formula: C36H44N4O4
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.34
• IUPAC Name: methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
• SMILES: C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCN(Cc4ccc(C(=O)OC)cc4)CC3)c2)C[C@H]1C
• InChI: InChI=1S/C36H44N4O4/c1-5-16-39-23-27(3)40(24-26(39)2)34(31-9-7-11-33(41)22-31)30-8-6-10-32(21-30)35(42)38-19-17-37(18-20-38)25-28-12-14-29(15-13-28)36(43)44-4/h5-15,21-22,26-27,34,41H,1,16-20,23-25H2,2-4H3/t26-,27+,34-/m1/s1
• InChIKey: PHUFZEBQOCNROW-HKQNKLGGSA-N
• XLogP: 4.81
• TPSA: 76.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	4.81
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 methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate (CID 12004030) is methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCN(Cc4ccc(C(=O)OC)cc4)CC3)c2)C[C@H]1C.

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

The InChIKey is PHUFZEBQOCNROW-HKQNKLGGSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-5-16-39-23-27(3)40(24-26(39)2)34(31-9-7-11-33(41)22-31)30-8-6-10-32(21-30)35(42)38-19-17-37(18-20-38)25-28-12-14-29(15-13-28)36(43)44-4/h5-15,21-22,26-27,34,41H,1,16-20,23-25H2,2-4H3/t26-,27+,34-/m1/s1.

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

methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 596.77 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 12004030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).