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

C21H31N5O2 — CID 133134138

IUPAC3-(3,5-dimethylpyrazolidin-4-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCC1NNC(C)C1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1cccnc1)C2
InChIInChI=1S/C21H31N5O2/c1-14-19(15(2)24-23-14)7-8-20(27)26-12-16-5-6-18(26)13-25(11-16)21(28)17-4-3-9-22-10-17/h3-4,9-10,14-16,18-19,23-24H,5-8,11-13H2,1-2H3/t14?,15?,16-,18+,19?/m0/s1
InChIKeyJJLOFWVVOMMFNM-QPNKAASVSA-N
MW385.51 g/mol
LogP1.43
Rot. Bonds4

About 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

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 (PubChem CID 133134138) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazolidin-4-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID133134138
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name3-(3,5-dimethylpyrazolidin-4-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCC1NNC(C)C1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1cccnc1)C2
InChIInChI=1S/C21H31N5O2/c1-14-19(15(2)24-23-14)7-8-20(27)26-12-16-5-6-18(26)13-25(11-16)21(28)17-4-3-9-22-10-17/h3-4,9-10,14-16,18-19,23-24H,5-8,11-13H2,1-2H3/t14?,15?,16-,18+,19?/m0/s1
InChIKeyJJLOFWVVOMMFNM-QPNKAASVSA-N
XLogP1.43
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133118031
1-[3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 156603609
(1R,5S)-N-propan-2-yl-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133133397
pyridin-3-yl-[(1R,5S)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164643415
2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72933484
2-phenoxy-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133115402
1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019
[(1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-3-ylmethanone
CID 72879054
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
[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone
CID 133126967
3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133129629
1-[2-oxo-2-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-2-one
CID 72881920

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1NNC(C)C1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1cccnc1)C2.
What is the InChIKey of 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?
The InChIKey is JJLOFWVVOMMFNM-QPNKAASVSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-14-19(15(2)24-23-14)7-8-20(27)26-12-16-5-6-18(26)13-25(11-16)21(28)17-4-3-9-22-10-17/h3-4,9-10,14-16,18-19,23-24H,5-8,11-13H2,1-2H3/t14?,15?,16-,18+,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 385.51 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133134138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).