[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone

C16H25N5O — CID 125157063

IUPAC[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1CCN([C@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C16H25N5O/c1-18-12-17-10-14(18)16(22)21-8-6-20(7-9-21)15-11-19-4-2-13(15)3-5-19/h10,12-13,15H,2-9,11H2,1H3/t15-/m0/s1
InChIKeyCVDWWXJOWAOSBN-HNNXBMFYSA-N
MW303.41 g/mol
LogP0.27
Rot. Bonds2

About [4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone

[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 125157063) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is [4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
PubChem CID125157063
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1CCN([C@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C16H25N5O/c1-18-12-17-10-14(18)16(22)21-8-6-20(7-9-21)15-11-19-4-2-13(15)3-5-19/h10,12-13,15H,2-9,11H2,1H3/t15-/m0/s1
InChIKeyCVDWWXJOWAOSBN-HNNXBMFYSA-N
XLogP0.27
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99928811
1-(3-methylimidazole-4-carbonyl)piperidine-4-carboxylic acid
CID 103510374
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 126425648
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 125178565
[(3R)-3-aminopyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103511639
(3-bromopiperidin-1-yl)-(3-methylimidazol-4-yl)methanone
CID 103512083
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 125161781
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 118763253
(3-methylimidazol-4-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 103511608
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
CID 70739896
(4-hydroxy-4-methylpiperidin-1-yl)-(3-methylimidazol-4-yl)methanone
CID 103511374
[(4R)-4-tert-butylazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 125143151

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone?
The IUPAC name of [4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone (CID 125157063) is [4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for [4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for [4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone is Cn1cncc1C(=O)N1CCN([C@H]2CN3CCC2CC3)CC1.
What is the InChIKey of [4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone?
The InChIKey is CVDWWXJOWAOSBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-18-12-17-10-14(18)16(22)21-8-6-20(7-9-21)15-11-19-4-2-13(15)3-5-19/h10,12-13,15H,2-9,11H2,1H3/t15-/m0/s1.
What are the key properties of [4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone?
[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 303.41 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 125157063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).