[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone

C30H36N4O2 — CID 68990733

IUPAC[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone
SMILESC=CCO[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H36N4O2/c1-2-19-36-27-16-10-9-15-26(27)34-22-32-28(29(34)24-13-7-4-8-14-24)30(35)33-18-17-31-21-25(33)20-23-11-5-3-6-12-23/h2-8,11-14,22,25-27,31H,1,9-10,15-21H2/t25-,26+,27+/m1/s1
InChIKeyPOIFZTYGEJTQAJ-PVHODMMVSA-N
MW484.64 g/mol
LogP4.89
Rot. Bonds8

About [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone

[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone (PubChem CID 68990733) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone
PubChem CID68990733
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone
SMILESC=CCO[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H36N4O2/c1-2-19-36-27-16-10-9-15-26(27)34-22-32-28(29(34)24-13-7-4-8-14-24)30(35)33-18-17-31-21-25(33)20-23-11-5-3-6-12-23/h2-8,11-14,22,25-27,31H,1,9-10,15-21H2/t25-,26+,27+/m1/s1
InChIKeyPOIFZTYGEJTQAJ-PVHODMMVSA-N
XLogP4.89
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone?
The IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone (CID 68990733) is [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone is C=CCO[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone?
The InChIKey is POIFZTYGEJTQAJ-PVHODMMVSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-2-19-36-27-16-10-9-15-26(27)34-22-32-28(29(34)24-13-7-4-8-14-24)30(35)33-18-17-31-21-25(33)20-23-11-5-3-6-12-23/h2-8,11-14,22,25-27,31H,1,9-10,15-21H2/t25-,26+,27+/m1/s1.
What are the key properties of [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone?
[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone has a molecular weight of 484.64 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone is sourced from PubChem (CID 68990733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).