(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C15H22N4O — CID 95539303

IUPAC(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1C[C@@H]2C3CCC(CC3)[C@@H]2C1)n1cncn1
InChIInChI=1S/C15H22N4O/c1-10(19-9-16-8-17-19)15(20)18-6-13-11-2-3-12(5-4-11)14(13)7-18/h8-14H,2-7H2,1H3/t10-,11?,12?,13-,14+/m0/s1
InChIKeyRUXPYYGPMBKHDB-FDZXDKCCSA-N
MW274.37 g/mol
LogP1.73
Rot. Bonds2

About (2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 95539303) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is (2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID95539303
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1C[C@@H]2C3CCC(CC3)[C@@H]2C1)n1cncn1
InChIInChI=1S/C15H22N4O/c1-10(19-9-16-8-17-19)15(20)18-6-13-11-2-3-12(5-4-11)14(13)7-18/h8-14H,2-7H2,1H3/t10-,11?,12?,13-,14+/m0/s1
InChIKeyRUXPYYGPMBKHDB-FDZXDKCCSA-N
XLogP1.73
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
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1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995
1-(3-aminopyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 62067807
1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 55149512
(3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 114085472
(2S)-1-[(2R)-2-methylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94000206
methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate
CID 112733819
1-(4-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 63259105
1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 60978671
(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
2-methyl-2-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 83198639

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 95539303) is (2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is C[C@@H](C(=O)N1C[C@@H]2C3CCC(CC3)[C@@H]2C1)n1cncn1.
What is the InChIKey of (2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is RUXPYYGPMBKHDB-FDZXDKCCSA-N. The full InChI is InChI=1S/C15H22N4O/c1-10(19-9-16-8-17-19)15(20)18-6-13-11-2-3-12(5-4-11)14(13)7-18/h8-14H,2-7H2,1H3/t10-,11?,12?,13-,14+/m0/s1.
What are the key properties of (2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 274.37 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 95539303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).