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

C20H26N4O — CID 72894073

IUPAC[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H26N4O/c1-15-19(14-22(2)21-15)20(25)24-12-17-8-9-18(24)13-23(11-17)10-16-6-4-3-5-7-16/h3-7,14,17-18H,8-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyBTFHZNQGSZGMQE-ZWKOTPCHSA-N
MW338.45 g/mol
LogP2.47
Rot. Bonds3

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

[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 72894073) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID72894073
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H26N4O/c1-15-19(14-22(2)21-15)20(25)24-12-17-8-9-18(24)13-23(11-17)10-16-6-4-3-5-7-16/h3-7,14,17-18H,8-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyBTFHZNQGSZGMQE-ZWKOTPCHSA-N
XLogP2.47
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133125685
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone
CID 72840034
[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 72912571
1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone
CID 141369346
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 70780531
(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(2-ethyl-4-pyridinyl)methanone
CID 156604011
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 70715382
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 86285255
[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
CID 90653457
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 72932840
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 70759840
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-pyrazol-1-ylbutan-1-one
CID 90647346

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone (CID 72894073) is [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone is Cc1nn(C)cc1C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is BTFHZNQGSZGMQE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15-19(14-22(2)21-15)20(25)24-12-17-8-9-18(24)13-23(11-17)10-16-6-4-3-5-7-16/h3-7,14,17-18H,8-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 338.45 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 72894073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).