3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one

C18H24ClN3O2 — CID 133121439

IUPAC3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
SMILESCC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)c1c[nH]c(=O)c(Cl)c1)C2
InChIInChI=1S/C18H24ClN3O2/c1-12(2)5-6-21-9-13-3-4-15(21)11-22(10-13)18(24)14-7-16(19)17(23)20-8-14/h5,7-8,13,15H,3-4,6,9-11H2,1-2H3,(H,20,23)/t13-,15-/m0/s1
InChIKeyLFJKYZCGWXWFJE-ZFWWWQNUSA-N
MW349.86 g/mol
LogP2.53
Rot. Bonds3

About 3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one

3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one (PubChem CID 133121439) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
PubChem CID133121439
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
SMILESCC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)c1c[nH]c(=O)c(Cl)c1)C2
InChIInChI=1S/C18H24ClN3O2/c1-12(2)5-6-21-9-13-3-4-15(21)11-22(10-13)18(24)14-7-16(19)17(23)20-8-14/h5,7-8,13,15H,3-4,6,9-11H2,1-2H3,(H,20,23)/t13-,15-/m0/s1
InChIKeyLFJKYZCGWXWFJE-ZFWWWQNUSA-N
XLogP2.53
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one
CID 70708168
(2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70734852
4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 133138775
[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70707917
[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
CID 133130816
3-chloro-5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 56816482
[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 133131953
1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70772137
3-chloro-5-[(3R,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 134699659
3-chloro-5-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 155909423
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 155542360
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone
CID 133110419

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one (CID 133121439) is 3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one is CC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)c1c[nH]c(=O)c(Cl)c1)C2.
What is the InChIKey of 3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one?
The InChIKey is LFJKYZCGWXWFJE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-12(2)5-6-21-9-13-3-4-15(21)11-22(10-13)18(24)14-7-16(19)17(23)20-8-14/h5,7-8,13,15H,3-4,6,9-11H2,1-2H3,(H,20,23)/t13-,15-/m0/s1.
What are the key properties of 3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one?
3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one has a molecular weight of 349.86 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 133121439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).