[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone

C28H34N4O2 — CID 69255309

IUPAC[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone
SMILESO=C(c1cn([C@H]2CCCCC[C@@H]2O)c(-c2ccccc2)n1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C28H34N4O2/c33-26-15-9-3-8-14-25(26)32-20-24(30-27(32)22-12-6-2-7-13-22)28(34)31-17-16-29-19-23(31)18-21-10-4-1-5-11-21/h1-2,4-7,10-13,20,23,25-26,29,33H,3,8-9,14-19H2/t23-,25+,26+/m1/s1
InChIKeyJTQOHTFUGLDJGZ-AFESJLNVSA-N
MW458.61 g/mol
LogP4.07
Rot. Bonds5

About [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone

[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone (PubChem CID 69255309) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone
PubChem CID69255309
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone
SMILESO=C(c1cn([C@H]2CCCCC[C@@H]2O)c(-c2ccccc2)n1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C28H34N4O2/c33-26-15-9-3-8-14-25(26)32-20-24(30-27(32)22-12-6-2-7-13-22)28(34)31-17-16-29-19-23(31)18-21-10-4-1-5-11-21/h1-2,4-7,10-13,20,23,25-26,29,33H,3,8-9,14-19H2/t23-,25+,26+/m1/s1
InChIKeyJTQOHTFUGLDJGZ-AFESJLNVSA-N
XLogP4.07
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone?
The IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone (CID 69255309) is [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone is O=C(c1cn([C@H]2CCCCC[C@@H]2O)c(-c2ccccc2)n1)N1CCNC[C@H]1Cc1ccccc1.
What is the InChIKey of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone?
The InChIKey is JTQOHTFUGLDJGZ-AFESJLNVSA-N. The full InChI is InChI=1S/C28H34N4O2/c33-26-15-9-3-8-14-25(26)32-20-24(30-27(32)22-12-6-2-7-13-22)28(34)31-17-16-29-19-23(31)18-21-10-4-1-5-11-21/h1-2,4-7,10-13,20,23,25-26,29,33H,3,8-9,14-19H2/t23-,25+,26+/m1/s1.
What are the key properties of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone?
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone has a molecular weight of 458.61 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone is sourced from PubChem (CID 69255309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).