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

C37H54N4O4 — CID 58815894

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

ethyl 7-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate (PubChem CID 58815894) has the molecular formula C37H54N4O4 and a molecular weight of 618.86 g/mol. Its IUPAC name is ethyl 7-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate.

Molecular Properties

• Compound Name: ethyl 7-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
• PubChem CID: 58815894
• Molecular Formula: C37H54N4O4
• Molecular Weight: 618.86 g/mol
• Exact Mass: 618.41
• IUPAC Name: ethyl 7-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
• SMILES: CCOC(=O)CCCCCCN1CCN(C(=O)c2cccc([C@H](c3cccc(O)c3)N3C[C@@H](C)N(CC4CC4)C[C@@H]3C)c2)CC1
• InChI: InChI=1S/C37H54N4O4/c1-4-45-35(43)15-7-5-6-8-18-38-19-21-39(22-20-38)37(44)33-13-9-11-31(23-33)36(32-12-10-14-34(42)24-32)41-26-28(2)40(25-29(41)3)27-30-16-17-30/h9-14,23-24,28-30,36,42H,4-8,15-22,25-27H2,1-3H3/t28-,29+,36-/m1/s1
• InChIKey: OSRNONDFUGZJSL-QQDDVHTNSA-N
• XLogP: 5.56
• TPSA: 76.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.86
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 7-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate (CID 58815894) is ethyl 7-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate.

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

The canonical SMILES for ethyl 7-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate is CCOC(=O)CCCCCCN1CCN(C(=O)c2cccc([C@H](c3cccc(O)c3)N3C[C@@H](C)N(CC4CC4)C[C@@H]3C)c2)CC1.

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

The InChIKey is OSRNONDFUGZJSL-QQDDVHTNSA-N. The full InChI is InChI=1S/C37H54N4O4/c1-4-45-35(43)15-7-5-6-8-18-38-19-21-39(22-20-38)37(44)33-13-9-11-31(23-33)36(32-12-10-14-34(42)24-32)41-26-28(2)40(25-29(41)3)27-30-16-17-30/h9-14,23-24,28-30,36,42H,4-8,15-22,25-27H2,1-3H3/t28-,29+,36-/m1/s1.

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

ethyl 7-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate has a molecular weight of 618.86 g/mol, XLogP of 5.56, 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-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate is sourced from PubChem (CID 58815894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).