[(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone

C25H30N4O3 — CID 118639814

IUPAC[(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
SMILESC[C@@H]1CN(C(=O)C2(O)CC2)C[C@H](C)N1C(=O)c1ccc(-c2ccc3c(c2)NCN3C)cc1
InChIInChI=1S/C25H30N4O3/c1-16-13-28(24(31)25(32)10-11-25)14-17(2)29(16)23(30)19-6-4-18(5-7-19)20-8-9-22-21(12-20)26-15-27(22)3/h4-9,12,16-17,26,32H,10-11,13-15H2,1-3H3/t16-,17+
InChIKeyHWEPMOSZGTUHBW-CALCHBBNSA-N
MW434.54 g/mol
LogP2.76
Rot. Bonds3

About [(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone

[(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone (PubChem CID 118639814) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is [(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
PubChem CID118639814
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name[(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
SMILESC[C@@H]1CN(C(=O)C2(O)CC2)C[C@H](C)N1C(=O)c1ccc(-c2ccc3c(c2)NCN3C)cc1
InChIInChI=1S/C25H30N4O3/c1-16-13-28(24(31)25(32)10-11-25)14-17(2)29(16)23(30)19-6-4-18(5-7-19)20-8-9-22-21(12-20)26-15-27(22)3/h4-9,12,16-17,26,32H,10-11,13-15H2,1-3H3/t16-,17+
InChIKeyHWEPMOSZGTUHBW-CALCHBBNSA-N
XLogP2.76
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-4-(1-aminocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
CID 118639736
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(3-hydroxy-1-methyl-2,3-dihydroindazol-6-yl)phenyl]methanone
CID 118639650
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[2-fluoro-4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
CID 118639745
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[2-fluoro-4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
CID 118639685
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-5-yl)phenyl]methanone
CID 118621508
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3-dihydroindazol-5-yl)phenyl]methanone
CID 118639669
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(3-methyl-2,3-dihydro-1H-indazol-4-yl)phenyl]methanone
CID 139452191
[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146199112
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-6-yl)phenyl]methanone
CID 86273883
[4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
CID 118639648
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone
CID 139379625

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone?
The IUPAC name of [(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone (CID 118639814) is [(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone?
The canonical SMILES for [(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone is C[C@@H]1CN(C(=O)C2(O)CC2)C[C@H](C)N1C(=O)c1ccc(-c2ccc3c(c2)NCN3C)cc1.
What is the InChIKey of [(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone?
The InChIKey is HWEPMOSZGTUHBW-CALCHBBNSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-16-13-28(24(31)25(32)10-11-25)14-17(2)29(16)23(30)19-6-4-18(5-7-19)20-8-9-22-21(12-20)26-15-27(22)3/h4-9,12,16-17,26,32H,10-11,13-15H2,1-3H3/t16-,17+.
What are the key properties of [(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone?
[(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone has a molecular weight of 434.54 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-(1-hydroxycyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone is sourced from PubChem (CID 118639814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).