1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one

C16H20N8O2 — CID 72861213

IUPAC1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESO=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCn1cnnn1)C2
InChIInChI=1S/C16H20N8O2/c25-15(3-6-23-11-19-20-21-23)24-9-12-1-2-13(24)10-22(8-12)16(26)14-7-17-4-5-18-14/h4-5,7,11-13H,1-3,6,8-10H2/t12-,13+/m0/s1
InChIKeyUKQUKMKBXVCMJU-QWHCGFSZSA-N
MW356.39 g/mol
LogP-0.38
Rot. Bonds4

About 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one

1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 72861213) has the molecular formula C16H20N8O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID72861213
Molecular FormulaC16H20N8O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESO=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCn1cnnn1)C2
InChIInChI=1S/C16H20N8O2/c25-15(3-6-23-11-19-20-21-23)24-9-12-1-2-13(24)10-22(8-12)16(26)14-7-17-4-5-18-14/h4-5,7,11-13H,1-3,6,8-10H2/t12-,13+/m0/s1
InChIKeyUKQUKMKBXVCMJU-QWHCGFSZSA-N
XLogP-0.38
TPSA110.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-[3-oxo-3-[(1R,5S)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]pyrrolidin-2-one
CID 133114277
2-(cyclopropylmethylsulfanyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72859268
1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one
CID 72865362
2-(4-fluorophenyl)-1-[3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 156606227
(1R,5R)-N,N-dimethyl-6-[3-(tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70721224
1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
CID 72854883
[(1S,5R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 72918185
[(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 72923391
pyrazin-2-yl-[(1S,5R)-6-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72910120
[3-(2-methylpropyl)-1,2-oxazol-5-yl]-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72859691
[(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 72876743
3-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72852355

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one (CID 72861213) is 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one is O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCn1cnnn1)C2.
What is the InChIKey of 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is UKQUKMKBXVCMJU-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N8O2/c25-15(3-6-23-11-19-20-21-23)24-9-12-1-2-13(24)10-22(8-12)16(26)14-7-17-4-5-18-14/h4-5,7,11-13H,1-3,6,8-10H2/t12-,13+/m0/s1.
What are the key properties of 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 356.39 g/mol, XLogP of -0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 72861213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).