1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone

C16H23N3O — CID 164643254

IUPAC1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone
SMILESCCn1cncc1[C@@H]1CCCCN1C(=O)C12CC(C1)C2
InChIInChI=1S/C16H23N3O/c1-2-18-11-17-10-14(18)13-5-3-4-6-19(13)15(20)16-7-12(8-16)9-16/h10-13H,2-9H2,1H3/t12?,13-,16?/m0/s1
InChIKeyXRAKBWHWQJWKDQ-UYJPIKCFSA-N
MW273.38 g/mol
LogP2.76
Rot. Bonds3

About 1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone

1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone (PubChem CID 164643254) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone
PubChem CID164643254
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone
SMILESCCn1cncc1[C@@H]1CCCCN1C(=O)C12CC(C1)C2
InChIInChI=1S/C16H23N3O/c1-2-18-11-17-10-14(18)13-5-3-4-6-19(13)15(20)16-7-12(8-16)9-16/h10-13H,2-9H2,1H3/t12?,13-,16?/m0/s1
InChIKeyXRAKBWHWQJWKDQ-UYJPIKCFSA-N
XLogP2.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone?
The IUPAC name of 1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone (CID 164643254) is 1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone is CCn1cncc1[C@@H]1CCCCN1C(=O)C12CC(C1)C2.
What is the InChIKey of 1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone?
The InChIKey is XRAKBWHWQJWKDQ-UYJPIKCFSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-18-11-17-10-14(18)13-5-3-4-6-19(13)15(20)16-7-12(8-16)9-16/h10-13H,2-9H2,1H3/t12?,13-,16?/m0/s1.
What are the key properties of 1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone?
1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone has a molecular weight of 273.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[1.1.1]pentanyl-[(2S)-2-(3-ethylimidazol-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 164643254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).