(1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H20N4O2 — CID 122563217

IUPAC(1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1N[C@H]2CC[C@@H]1CN(C(=O)c1ccc(-c3cccc4ccnn34)cc1)C2
InChIInChI=1S/C21H20N4O2/c26-20-16-8-9-17(23-20)13-24(12-16)21(27)15-6-4-14(5-7-15)19-3-1-2-18-10-11-22-25(18)19/h1-7,10-11,16-17H,8-9,12-13H2,(H,23,26)/t16-,17+/m1/s1
InChIKeyJUMFPVINAZFTBR-SJORKVTESA-N
MW360.42 g/mol
LogP2.35
Rot. Bonds2

About (1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 122563217) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID122563217
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1N[C@H]2CC[C@@H]1CN(C(=O)c1ccc(-c3cccc4ccnn34)cc1)C2
InChIInChI=1S/C21H20N4O2/c26-20-16-8-9-17(23-20)13-24(12-16)21(27)15-6-4-14(5-7-15)19-3-1-2-18-10-11-22-25(18)19/h1-7,10-11,16-17H,8-9,12-13H2,(H,23,26)/t16-,17+/m1/s1
InChIKeyJUMFPVINAZFTBR-SJORKVTESA-N
XLogP2.35
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5R)-2-methyl-2,7-diazaspiro[4.5]decan-7-yl]-(4-pyrazolo[1,5-a]pyridin-7-ylphenyl)methanone
CID 125440621
(1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 119070714
N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide
CID 133260607
3,8-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone
CID 171922173
N-[2-methyl-5-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]-2-pyridin-4-ylacetamide
CID 172671823
(1S,5R)-7-(quinoxaline-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155497593
(1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155918769
(1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155505590
[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 90105596
7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 167781160
(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77083744
[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone
CID 122560459

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 122563217) is (1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1N[C@H]2CC[C@@H]1CN(C(=O)c1ccc(-c3cccc4ccnn34)cc1)C2.
What is the InChIKey of (1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is JUMFPVINAZFTBR-SJORKVTESA-N. The full InChI is InChI=1S/C21H20N4O2/c26-20-16-8-9-17(23-20)13-24(12-16)21(27)15-6-4-14(5-7-15)19-3-1-2-18-10-11-22-25(18)19/h1-7,10-11,16-17H,8-9,12-13H2,(H,23,26)/t16-,17+/m1/s1.
What are the key properties of (1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 360.42 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 122563217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).