[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone

C21H30N4O2 — CID 133126967

IUPAC[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone
SMILESCCCC1CC(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)NN1
InChIInChI=1S/C21H30N4O2/c1-2-6-17-11-19(23-22-17)21(27)25-13-15-9-10-18(25)14-24(12-15)20(26)16-7-4-3-5-8-16/h3-5,7-8,15,17-19,22-23H,2,6,9-14H2,1H3/t15-,17?,18+,19?/m0/s1
InChIKeyBWJVXOREESINMI-WEOZKBJRSA-N
MW370.50 g/mol
LogP1.78
Rot. Bonds4

About [(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone

[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone (PubChem CID 133126967) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is [(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone
PubChem CID133126967
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone
SMILESCCCC1CC(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)NN1
InChIInChI=1S/C21H30N4O2/c1-2-6-17-11-19(23-22-17)21(27)25-13-15-9-10-18(25)14-24(12-15)20(26)16-7-4-3-5-8-16/h3-5,7-8,15,17-19,22-23H,2,6,9-14H2,1H3/t15-,17?,18+,19?/m0/s1
InChIKeyBWJVXOREESINMI-WEOZKBJRSA-N
XLogP1.78
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-3-benzoyl-N,N-diethyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72907891
phenyl-[(1R,5R)-6-(2-propoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72925888
1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone
CID 156606550
1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019
5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72857451
3-(3,5-dimethylpyrazolidin-4-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133134138
(1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133110409
1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 72845664
3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133118031
[(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 72867738
[(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 72867108
(1R,5S)-N-propan-2-yl-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133133397

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone?
The IUPAC name of [(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone (CID 133126967) is [(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone.
What is the SMILES notation for [(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone?
The canonical SMILES for [(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone is CCCC1CC(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)NN1.
What is the InChIKey of [(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone?
The InChIKey is BWJVXOREESINMI-WEOZKBJRSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-2-6-17-11-19(23-22-17)21(27)25-13-15-9-10-18(25)14-24(12-15)20(26)16-7-4-3-5-8-16/h3-5,7-8,15,17-19,22-23H,2,6,9-14H2,1H3/t15-,17?,18+,19?/m0/s1.
What are the key properties of [(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone?
[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone has a molecular weight of 370.50 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone is sourced from PubChem (CID 133126967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).