4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride

C30H36ClN5O3 — CID 68988072

IUPAC4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccc(C#N)cc2)c1-c1ccccc1.Cl
InChIInChI=1S/C30H35N5O3.ClH/c1-38-20-30(37)14-6-5-9-26(30)35-21-33-27(28(35)24-7-3-2-4-8-24)29(36)34-16-15-32-19-25(34)17-22-10-12-23(18-31)13-11-22;/h2-4,7-8,10-13,21,25-26,32,37H,5-6,9,14-17,19-20H2,1H3;1H/t25-,26-,30-;/m1./s1
InChIKeyORYCPXVYVJONDS-HKLZJUCZSA-N
MW550.10 g/mol
LogP3.99
Rot. Bonds7

About 4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride

4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride (PubChem CID 68988072) has the molecular formula C30H36ClN5O3 and a molecular weight of 550.10 g/mol. Its IUPAC name is 4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride
PubChem CID68988072
Molecular FormulaC30H36ClN5O3
Molecular Weight550.10 g/mol
Exact Mass549.25
IUPAC Name4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccc(C#N)cc2)c1-c1ccccc1.Cl
InChIInChI=1S/C30H35N5O3.ClH/c1-38-20-30(37)14-6-5-9-26(30)35-21-33-27(28(35)24-7-3-2-4-8-24)29(36)34-16-15-32-19-25(34)17-22-10-12-23(18-31)13-11-22;/h2-4,7-8,10-13,21,25-26,32,37H,5-6,9,14-17,19-20H2,1H3;1H/t25-,26-,30-;/m1./s1
InChIKeyORYCPXVYVJONDS-HKLZJUCZSA-N
XLogP3.99
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.10
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride (CID 68988072) is 4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccc(C#N)cc2)c1-c1ccccc1.Cl.
What is the InChIKey of 4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is ORYCPXVYVJONDS-HKLZJUCZSA-N. The full InChI is InChI=1S/C30H35N5O3.ClH/c1-38-20-30(37)14-6-5-9-26(30)35-21-33-27(28(35)24-7-3-2-4-8-24)29(36)34-16-15-32-19-25(34)17-22-10-12-23(18-31)13-11-22;/h2-4,7-8,10-13,21,25-26,32,37H,5-6,9,14-17,19-20H2,1H3;1H/t25-,26-,30-;/m1./s1.
What are the key properties of 4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride?
4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 550.10 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 68988072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).