[(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone

C23H30N4O — CID 154822656

IUPAC[(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(Cn2ccnc2)CC1)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2
InChIInChI=1S/C23H30N4O/c28-22(27-11-8-19(9-12-27)16-26-13-10-24-17-26)23(14-18-4-2-1-3-5-18)15-20-6-7-21(23)25-20/h1-5,10,13,17,19-21,25H,6-9,11-12,14-16H2/t20-,21+,23+/m1/s1
InChIKeyBQJZEIVBFXVHRA-GIWBLDEGSA-N
MW378.52 g/mol
LogP2.88
Rot. Bonds5

About [(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone

[(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 154822656) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is [(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID154822656
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name[(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(Cn2ccnc2)CC1)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2
InChIInChI=1S/C23H30N4O/c28-22(27-11-8-19(9-12-27)16-26-13-10-24-17-26)23(14-18-4-2-1-3-5-18)15-20-6-7-21(23)25-20/h1-5,10,13,17,19-21,25H,6-9,11-12,14-16H2/t20-,21+,23+/m1/s1
InChIKeyBQJZEIVBFXVHRA-GIWBLDEGSA-N
XLogP2.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 154885962
4-(imidazol-1-ylmethyl)-N-(3-phenylpropyl)piperidine-1-carboxamide
CID 90493869
(1-benzylpiperidin-2-yl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 91763764
N-[2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 90492606
1-(4-benzylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 110855809
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 52992527
[4-(imidazol-1-ylmethyl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 90493140
[4-(imidazol-1-ylmethyl)piperidin-1-yl]-(1-phenylimidazol-4-yl)methanone
CID 167920387
1-(4-benzylpiperidin-1-yl)-2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone
CID 90533380
[4-(imidazol-1-ylmethyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 90493177
methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate
CID 139900806
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 90493183

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone (CID 154822656) is [(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone is O=C(N1CCC(Cn2ccnc2)CC1)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2.
What is the InChIKey of [(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is BQJZEIVBFXVHRA-GIWBLDEGSA-N. The full InChI is InChI=1S/C23H30N4O/c28-22(27-11-8-19(9-12-27)16-26-13-10-24-17-26)23(14-18-4-2-1-3-5-18)15-20-6-7-21(23)25-20/h1-5,10,13,17,19-21,25H,6-9,11-12,14-16H2/t20-,21+,23+/m1/s1.
What are the key properties of [(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
[(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 378.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 154822656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).