(1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C15H19N3O2S — CID 77082109

IUPAC(1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CSc1ccccn1)C2
InChIInChI=1S/C15H19N3O2S/c1-17-12-6-5-11(15(17)20)8-18(9-12)14(19)10-21-13-4-2-3-7-16-13/h2-4,7,11-12H,5-6,8-10H2,1H3/t11-,12+/m1/s1
InChIKeyACZPMUPOUJOQFE-NEPJUHHUSA-N
MW305.40 g/mol
LogP1.25
Rot. Bonds3

About (1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 77082109) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is (1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID77082109
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name(1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CSc1ccccn1)C2
InChIInChI=1S/C15H19N3O2S/c1-17-12-6-5-11(15(17)20)8-18(9-12)14(19)10-21-13-4-2-3-7-16-13/h2-4,7,11-12H,5-6,8-10H2,1H3/t11-,12+/m1/s1
InChIKeyACZPMUPOUJOQFE-NEPJUHHUSA-N
XLogP1.25
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridin-2-ylsulfanylethanone
CID 25337251
(1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70726414
(1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77085971
(1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72852612
(1R,5S)-6-methyl-3-(4-phenylmethoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133136699
(1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120396
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 133133150
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 72904741
(1R,5S)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111863
1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
4-methyl-1-[2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]quinolin-2-one
CID 70728751
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 70787705

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 77082109) is (1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CSc1ccccn1)C2.
What is the InChIKey of (1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is ACZPMUPOUJOQFE-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-17-12-6-5-11(15(17)20)8-18(9-12)14(19)10-21-13-4-2-3-7-16-13/h2-4,7,11-12H,5-6,8-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of (1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 305.40 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 77082109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).