[(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone

C19H25N3O2S — CID 166419566

IUPAC[(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone
SMILESCSc1cc(C(=O)N2CC3CCCC(C2)N3C(=O)[C@H]2C[C@@H]2C)ccn1
InChIInChI=1S/C19H25N3O2S/c1-12-8-16(12)19(24)22-14-4-3-5-15(22)11-21(10-14)18(23)13-6-7-20-17(9-13)25-2/h6-7,9,12,14-16H,3-5,8,10-11H2,1-2H3/t12-,14?,15?,16-/m0/s1
InChIKeyXXVMSDAAAAGZPD-MFNGEMCRSA-N
MW359.50 g/mol
LogP2.66
Rot. Bonds3

About [(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone

[(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone (PubChem CID 166419566) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is [(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone.

Molecular Properties

Compound Name[(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone
PubChem CID166419566
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name[(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone
SMILESCSc1cc(C(=O)N2CC3CCCC(C2)N3C(=O)[C@H]2C[C@@H]2C)ccn1
InChIInChI=1S/C19H25N3O2S/c1-12-8-16(12)19(24)22-14-4-3-5-15(22)11-21(10-14)18(23)13-6-7-20-17(9-13)25-2/h6-7,9,12,14-16H,3-5,8,10-11H2,1-2H3/t12-,14?,15?,16-/m0/s1
InChIKeyXXVMSDAAAAGZPD-MFNGEMCRSA-N
XLogP2.66
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone with MolForge

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Related Compounds

(3,4-dimethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 79036479
3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone
CID 114196387
4-(3,5-dimethylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 112700611
(2-fluoro-4-pyridinyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 143331282
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone
CID 111472354
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(quinoxalin-6-yl)methanone
CID 121184096
(2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103755682
(2-fluoro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678232
(3-methylpiperidin-1-yl)-(2-propan-2-yl-4-pyridinyl)methanone
CID 167555398
[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72920406
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone
CID 113255655
4-(3-methylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 112700608

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone?
The IUPAC name of [(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone (CID 166419566) is [(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone.
What is the SMILES notation for [(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone?
The canonical SMILES for [(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone is CSc1cc(C(=O)N2CC3CCCC(C2)N3C(=O)[C@H]2C[C@@H]2C)ccn1.
What is the InChIKey of [(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone?
The InChIKey is XXVMSDAAAAGZPD-MFNGEMCRSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-12-8-16(12)19(24)22-14-4-3-5-15(22)11-21(10-14)18(23)13-6-7-20-17(9-13)25-2/h6-7,9,12,14-16H,3-5,8,10-11H2,1-2H3/t12-,14?,15?,16-/m0/s1.
What are the key properties of [(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone?
[(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone has a molecular weight of 359.50 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone is sourced from PubChem (CID 166419566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).