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

C21H28N4O2 — CID 70746241

IUPAC(1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnn(Cc3ccccc3)c1)C2
InChIInChI=1S/C21H28N4O2/c1-27-10-9-23-12-18-7-8-20(23)16-24(13-18)21(26)19-11-22-25(15-19)14-17-5-3-2-4-6-17/h2-6,11,15,18,20H,7-10,12-14,16H2,1H3/t18-,20-/m1/s1
InChIKeyZOOQQSNNEAJLEV-UYAOXDASSA-N
MW368.48 g/mol
LogP2.11
Rot. Bonds6

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

(1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 70746241) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Name(1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID70746241
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnn(Cc3ccccc3)c1)C2
InChIInChI=1S/C21H28N4O2/c1-27-10-9-23-12-18-7-8-20(23)16-24(13-18)21(26)19-11-22-25(15-19)14-17-5-3-2-4-6-17/h2-6,11,15,18,20H,7-10,12-14,16H2,1H3/t18-,20-/m1/s1
InChIKeyZOOQQSNNEAJLEV-UYAOXDASSA-N
XLogP2.11
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 133126077
phenyl-[(1R,5R)-6-(2-propoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72925888
[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 72860786
4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 70775412
[4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 155551061
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 133122822
(1-benzylpyrazol-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763357
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
(6-chloro-3-fluoroimidazo[1,2-a]pyridin-2-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72932163
1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone
CID 133121946
[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 46564681
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of (1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 70746241) is (1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for (1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for (1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is COCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnn(Cc3ccccc3)c1)C2.
What is the InChIKey of (1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is ZOOQQSNNEAJLEV-UYAOXDASSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-10-9-23-12-18-7-8-20(23)16-24(13-18)21(26)19-11-22-25(15-19)14-17-5-3-2-4-6-17/h2-6,11,15,18,20H,7-10,12-14,16H2,1H3/t18-,20-/m1/s1.
What are the key properties of (1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
(1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 70746241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).