1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone

C36H48N6O5 — CID 68990442

About 1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 68990442) has the molecular formula C36H48N6O5 and a molecular weight of 644.82 g/mol. Its IUPAC name is 1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 68990442
• Molecular Formula: C36H48N6O5
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.37
• IUPAC Name: 1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone
• SMILES: COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccc(N3CCN(C(C)=O)CC3)cc2)c1-c1ccccc1
• InChI: InChI=1S/C36H48N6O5/c1-27(43)39-19-21-40(22-20-39)29-11-13-31(14-12-29)47-23-15-30-24-37-17-18-41(30)35(44)33-34(28-8-4-3-5-9-28)42(26-38-33)32-10-6-7-16-36(32,45)25-46-2/h3-5,8-9,11-14,26,30,32,37,45H,6-7,10,15-25H2,1-2H3/t30-,32-,36-/m1/s1
• InChIKey: MLGVYHKKOCAKMP-VWAYRISTSA-N
• XLogP: 3.59
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone (CID 68990442) is 1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccc(N3CCN(C(C)=O)CC3)cc2)c1-c1ccccc1.

What is the InChIKey of 1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone?

The InChIKey is MLGVYHKKOCAKMP-VWAYRISTSA-N. The full InChI is InChI=1S/C36H48N6O5/c1-27(43)39-19-21-40(22-20-39)29-11-13-31(14-12-29)47-23-15-30-24-37-17-18-41(30)35(44)33-34(28-8-4-3-5-9-28)42(26-38-33)32-10-6-7-16-36(32,45)25-46-2/h3-5,8-9,11-14,26,30,32,37,45H,6-7,10,15-25H2,1-2H3/t30-,32-,36-/m1/s1.

What are the key properties of 1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone?

1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 644.82 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 68990442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).