[(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride

C27H41ClN4O3 — CID 68988968

IUPAC[(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CC(C)(C)C)c1-c1ccccc1.Cl
InChIInChI=1S/C27H40N4O3.ClH/c1-26(2,3)16-21-17-28-14-15-30(21)25(32)23-24(20-10-6-5-7-11-20)31(19-29-23)22-12-8-9-13-27(22,33)18-34-4;/h5-7,10-11,19,21-22,28,33H,8-9,12-18H2,1-4H3;1H/t21-,22-,27-;/m1./s1
InChIKeyOBVZNTMKIZTEMR-ZRCVZQIQSA-N
MW505.10 g/mol
LogP4.31
Rot. Bonds6

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

[(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride (PubChem CID 68988968) has the molecular formula C27H41ClN4O3 and a molecular weight of 505.10 g/mol. Its IUPAC name is [(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
PubChem CID68988968
Molecular FormulaC27H41ClN4O3
Molecular Weight505.10 g/mol
Exact Mass504.29
IUPAC Name[(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CC(C)(C)C)c1-c1ccccc1.Cl
InChIInChI=1S/C27H40N4O3.ClH/c1-26(2,3)16-21-17-28-14-15-30(21)25(32)23-24(20-10-6-5-7-11-20)31(19-29-23)22-12-8-9-13-27(22,33)18-34-4;/h5-7,10-11,19,21-22,28,33H,8-9,12-18H2,1-4H3;1H/t21-,22-,27-;/m1./s1
InChIKeyOBVZNTMKIZTEMR-ZRCVZQIQSA-N
XLogP4.31
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.10
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride (CID 68988968) is [(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CC(C)(C)C)c1-c1ccccc1.Cl.
What is the InChIKey of [(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride?
The InChIKey is OBVZNTMKIZTEMR-ZRCVZQIQSA-N. The full InChI is InChI=1S/C27H40N4O3.ClH/c1-26(2,3)16-21-17-28-14-15-30(21)25(32)23-24(20-10-6-5-7-11-20)31(19-29-23)22-12-8-9-13-27(22,33)18-34-4;/h5-7,10-11,19,21-22,28,33H,8-9,12-18H2,1-4H3;1H/t21-,22-,27-;/m1./s1.
What are the key properties of [(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride?
[(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride has a molecular weight of 505.10 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 68988968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).