[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone

C21H26N4O — CID 72882881

IUPAC[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)nc(C)n1
InChIInChI=1S/C21H26N4O/c1-15-10-20(23-16(2)22-15)21(26)25-13-18-8-9-19(14-25)24(12-18)11-17-6-4-3-5-7-17/h3-7,10,18-19H,8-9,11-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyLYNJYTMOGVLTQH-RTBURBONSA-N
MW350.47 g/mol
LogP2.83
Rot. Bonds3

About [(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone

[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone (PubChem CID 72882881) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is [(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
PubChem CID72882881
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)nc(C)n1
InChIInChI=1S/C21H26N4O/c1-15-10-20(23-16(2)22-15)21(26)25-13-18-8-9-19(14-25)24(12-18)11-17-6-4-3-5-7-17/h3-7,10,18-19H,8-9,11-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyLYNJYTMOGVLTQH-RTBURBONSA-N
XLogP2.83
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 133128302
(2-amino-4-pyridinyl)-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72866577
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1H-indol-2-yl)methanone
CID 72840619
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-quinoxalin-6-ylmethanone
CID 72881858
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 133123475
1-benzofuran-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72861707
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone
CID 133110419
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
(1S,5S)-6-benzyl-N-ethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122401
(1R,5R)-6-benzyl-N-methyl-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70783270
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 72849964
5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one
CID 70708168

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The IUPAC name of [(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone (CID 72882881) is [(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The canonical SMILES for [(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone is Cc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)nc(C)n1.
What is the InChIKey of [(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The InChIKey is LYNJYTMOGVLTQH-RTBURBONSA-N. The full InChI is InChI=1S/C21H26N4O/c1-15-10-20(23-16(2)22-15)21(26)25-13-18-8-9-19(14-25)24(12-18)11-17-6-4-3-5-7-17/h3-7,10,18-19H,8-9,11-14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of [(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone has a molecular weight of 350.47 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone is sourced from PubChem (CID 72882881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).