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

C30H36N6O3 — CID 68987433

IUPAC[(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2Cn2cnc3ccccc32)c1-c1ccccc1
InChIInChI=1S/C30H36N6O3/c1-39-19-30(38)14-8-7-13-26(30)36-21-33-27(28(36)22-9-3-2-4-10-22)29(37)35-16-15-31-17-23(35)18-34-20-32-24-11-5-6-12-25(24)34/h2-6,9-12,20-21,23,26,31,38H,7-8,13-19H2,1H3/t23-,26+,30+/m0/s1
InChIKeySGPITYVPUWYVDU-JMEFODQWSA-N
MW528.66 g/mol
LogP3.51
Rot. Bonds7

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

[(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone (PubChem CID 68987433) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is [(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
PubChem CID68987433
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name[(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2Cn2cnc3ccccc32)c1-c1ccccc1
InChIInChI=1S/C30H36N6O3/c1-39-19-30(38)14-8-7-13-26(30)36-21-33-27(28(36)22-9-3-2-4-10-22)29(37)35-16-15-31-17-23(35)18-34-20-32-24-11-5-6-12-25(24)34/h2-6,9-12,20-21,23,26,31,38H,7-8,13-19H2,1H3/t23-,26+,30+/m0/s1
InChIKeySGPITYVPUWYVDU-JMEFODQWSA-N
XLogP3.51
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone (CID 68987433) is [(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2Cn2cnc3ccccc32)c1-c1ccccc1.
What is the InChIKey of [(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The InChIKey is SGPITYVPUWYVDU-JMEFODQWSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-39-19-30(38)14-8-7-13-26(30)36-21-33-27(28(36)22-9-3-2-4-10-22)29(37)35-16-15-31-17-23(35)18-34-20-32-24-11-5-6-12-25(24)34/h2-6,9-12,20-21,23,26,31,38H,7-8,13-19H2,1H3/t23-,26+,30+/m0/s1.
What are the key properties of [(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
[(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone has a molecular weight of 528.66 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone is sourced from PubChem (CID 68987433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).