[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone

C20H21N7O — CID 70769374

IUPAC[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnnc2)cc1)N1C[C@H]2CC[C@@H]1CN(c1cnccn1)C2
InChIInChI=1S/C20H21N7O/c28-20(16-2-5-17(6-3-16)26-13-23-24-14-26)27-11-15-1-4-18(27)12-25(10-15)19-9-21-7-8-22-19/h2-3,5-9,13-15,18H,1,4,10-12H2/t15-,18+/m0/s1
InChIKeyBFQZOBACDVZKLY-MAUKXSAKSA-N
MW375.44 g/mol
LogP1.80
Rot. Bonds3

About [(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone

[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 70769374) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is [(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID70769374
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnnc2)cc1)N1C[C@H]2CC[C@@H]1CN(c1cnccn1)C2
InChIInChI=1S/C20H21N7O/c28-20(16-2-5-17(6-3-16)26-13-23-24-14-26)27-11-15-1-4-18(27)12-25(10-15)19-9-21-7-8-22-19/h2-3,5-9,13-15,18H,1,4,10-12H2/t15-,18+/m0/s1
InChIKeyBFQZOBACDVZKLY-MAUKXSAKSA-N
XLogP1.80
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(2-pyrazol-1-ylphenyl)methanone
CID 156603701
(3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 156605728
1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone
CID 70714521
[2-(1H-imidazol-2-yl)phenyl]-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70749127
(5-methylimidazo[1,2-a]pyridin-2-yl)-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70768045
(4-chlorophenyl)-[4-(1-pyrazin-2-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 143256088
2,3-dihydro-1H-inden-5-yl-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)methanone
CID 156605785
[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72920406
(3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125134650
[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97248007
N-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-4-pyrrolidin-1-ylbenzamide
CID 99990589
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70708291

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone (CID 70769374) is [(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone is O=C(c1ccc(-n2cnnc2)cc1)N1C[C@H]2CC[C@@H]1CN(c1cnccn1)C2.
What is the InChIKey of [(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is BFQZOBACDVZKLY-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H21N7O/c28-20(16-2-5-17(6-3-16)26-13-23-24-14-26)27-11-15-1-4-18(27)12-25(10-15)19-9-21-7-8-22-19/h2-3,5-9,13-15,18H,1,4,10-12H2/t15-,18+/m0/s1.
What are the key properties of [(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 375.44 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 70769374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).