methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride

C30H39ClN4O6S — CID 68986835

IUPACmethyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccsc2C(=O)OC)c1-c1ccccc1.Cl
InChIInChI=1S/C30H38N4O6S.ClH/c1-38-19-30(37)13-7-6-10-24(30)34-20-32-25(26(34)21-8-4-3-5-9-21)28(35)33-15-14-31-18-22(33)11-16-40-23-12-17-41-27(23)29(36)39-2;/h3-5,8-9,12,17,20,22,24,31,37H,6-7,10-11,13-16,18-19H2,1-2H3;1H/t22-,24-,30-;/m1./s1
InChIKeyXQZDWNBUMYOZJG-VTBJQGDGSA-N
MW619.18 g/mol
LogP4.20
Rot. Bonds10

About methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride

methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride (PubChem CID 68986835) has the molecular formula C30H39ClN4O6S and a molecular weight of 619.18 g/mol. Its IUPAC name is methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride
PubChem CID68986835
Molecular FormulaC30H39ClN4O6S
Molecular Weight619.18 g/mol
Exact Mass618.23
IUPAC Namemethyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccsc2C(=O)OC)c1-c1ccccc1.Cl
InChIInChI=1S/C30H38N4O6S.ClH/c1-38-19-30(37)13-7-6-10-24(30)34-20-32-25(26(34)21-8-4-3-5-9-21)28(35)33-15-14-31-18-22(33)11-16-40-23-12-17-41-27(23)29(36)39-2;/h3-5,8-9,12,17,20,22,24,31,37H,6-7,10-11,13-16,18-19H2,1-2H3;1H/t22-,24-,30-;/m1./s1
InChIKeyXQZDWNBUMYOZJG-VTBJQGDGSA-N
XLogP4.20
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.18
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride?
The IUPAC name of methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride (CID 68986835) is methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccsc2C(=O)OC)c1-c1ccccc1.Cl.
What is the InChIKey of methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride?
The InChIKey is XQZDWNBUMYOZJG-VTBJQGDGSA-N. The full InChI is InChI=1S/C30H38N4O6S.ClH/c1-38-19-30(37)13-7-6-10-24(30)34-20-32-25(26(34)21-8-4-3-5-9-21)28(35)33-15-14-31-18-22(33)11-16-40-23-12-17-41-27(23)29(36)39-2;/h3-5,8-9,12,17,20,22,24,31,37H,6-7,10-11,13-16,18-19H2,1-2H3;1H/t22-,24-,30-;/m1./s1.
What are the key properties of methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride?
methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride has a molecular weight of 619.18 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 68986835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).