[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone

C31H41N5O4 — CID 68988628

About [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone

[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone (PubChem CID 68988628) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone
• PubChem CID: 68988628
• Molecular Formula: C31H41N5O4
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.32
• IUPAC Name: [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone
• SMILES: COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCNc2ccccc2OC)c1-c1ccccc1
• InChI: InChI=1S/C31H41N5O4/c1-39-21-31(38)16-9-8-14-27(31)36-22-34-28(29(36)23-10-4-3-5-11-23)30(37)35-19-18-32-20-24(35)15-17-33-25-12-6-7-13-26(25)40-2/h3-7,10-13,22,24,27,32-33,38H,8-9,14-21H2,1-2H3/t24-,27-,31-/m1/s1
• InChIKey: ZKEDRSTVMROWNQ-UEXRZGERSA-N
• XLogP: 3.97
• TPSA: 100.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone?

The IUPAC name of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone (CID 68988628) is [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCNc2ccccc2OC)c1-c1ccccc1.

What is the InChIKey of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone?

The InChIKey is ZKEDRSTVMROWNQ-UEXRZGERSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-39-21-31(38)16-9-8-14-27(31)36-22-34-28(29(36)23-10-4-3-5-11-23)30(37)35-19-18-32-20-24(35)15-17-33-25-12-6-7-13-26(25)40-2/h3-7,10-13,22,24,27,32-33,38H,8-9,14-21H2,1-2H3/t24-,27-,31-/m1/s1.

What are the key properties of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone?

[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone has a molecular weight of 547.70 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 68988628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).