[(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone

C33H42N4O4 — CID 68988507

IUPAC[(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone
SMILESCC1(COCC2(O)CCCCC2n2cnc(C(=O)N3CCNC[C@H]3Cc3ccccc3)c2-c2ccccc2)COC1
InChIInChI=1S/C33H42N4O4/c1-32(20-40-21-32)22-41-23-33(39)15-9-8-14-28(33)37-24-35-29(30(37)26-12-6-3-7-13-26)31(38)36-17-16-34-19-27(36)18-25-10-4-2-5-11-25/h2-7,10-13,24,27-28,34,39H,8-9,14-23H2,1H3/t27-,28?,33?/m1/s1
InChIKeyVOEDMVXKMRQCJZ-SOSILRMKSA-N
MW558.72 g/mol
LogP4.11
Rot. Bonds9

About [(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone

[(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone (PubChem CID 68988507) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is [(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone
PubChem CID68988507
Molecular FormulaC33H42N4O4
Molecular Weight558.72 g/mol
Exact Mass558.32
IUPAC Name[(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone
SMILESCC1(COCC2(O)CCCCC2n2cnc(C(=O)N3CCNC[C@H]3Cc3ccccc3)c2-c2ccccc2)COC1
InChIInChI=1S/C33H42N4O4/c1-32(20-40-21-32)22-41-23-33(39)15-9-8-14-28(33)37-24-35-29(30(37)26-12-6-3-7-13-26)31(38)36-17-16-34-19-27(36)18-25-10-4-2-5-11-25/h2-7,10-13,24,27-28,34,39H,8-9,14-23H2,1H3/t27-,28?,33?/m1/s1
InChIKeyVOEDMVXKMRQCJZ-SOSILRMKSA-N
XLogP4.11
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone (CID 68988507) is [(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone is CC1(COCC2(O)CCCCC2n2cnc(C(=O)N3CCNC[C@H]3Cc3ccccc3)c2-c2ccccc2)COC1.
What is the InChIKey of [(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The InChIKey is VOEDMVXKMRQCJZ-SOSILRMKSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-32(20-40-21-32)22-41-23-33(39)15-9-8-14-28(33)37-24-35-29(30(37)26-12-6-3-7-13-26)31(38)36-17-16-34-19-27(36)18-25-10-4-2-5-11-25/h2-7,10-13,24,27-28,34,39H,8-9,14-23H2,1H3/t27-,28?,33?/m1/s1.
What are the key properties of [(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone?
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone has a molecular weight of 558.72 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone is sourced from PubChem (CID 68988507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).