2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C20H28N4O2S — CID 119638215

IUPAC2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Sc1ncccc1C(=O)N1CCC2CCC(C1)N2)C(=O)N1CCCC1
InChIInChI=1S/C20H28N4O2S/c1-14(19(25)23-10-2-3-11-23)27-18-17(5-4-9-21-18)20(26)24-12-8-15-6-7-16(13-24)22-15/h4-5,9,14-16,22H,2-3,6-8,10-13H2,1H3
InChIKeyPAFOEVUYTLKWHR-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.15
Rot. Bonds4

About 2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 119638215) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID119638215
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Sc1ncccc1C(=O)N1CCC2CCC(C1)N2)C(=O)N1CCCC1
InChIInChI=1S/C20H28N4O2S/c1-14(19(25)23-10-2-3-11-23)27-18-17(5-4-9-21-18)20(26)24-12-8-15-6-7-16(13-24)22-15/h4-5,9,14-16,22H,2-3,6-8,10-13H2,1H3
InChIKeyPAFOEVUYTLKWHR-UHFFFAOYSA-N
XLogP2.15
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 119519814
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridine-3-carboxamide
CID 119452985
N-(2-methylpiperidin-3-yl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide
CID 120576283
(2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid
CID 119943356
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-N-(2-piperazin-1-ylethyl)pyridine-3-carboxamide;dihydrochloride
CID 119448048
N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride
CID 120507456
morpholin-4-yl-[1-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperidin-3-yl]methanone
CID 47040772
3,9-diazabicyclo[4.2.1]nonan-3-yl(quinoxalin-5-yl)methanone
CID 104615547
2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119639245
2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119635542
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone
CID 119639378
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119634833

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 119638215) is 2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is CC(Sc1ncccc1C(=O)N1CCC2CCC(C1)N2)C(=O)N1CCCC1.
What is the InChIKey of 2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is PAFOEVUYTLKWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-14(19(25)23-10-2-3-11-23)27-18-17(5-4-9-21-18)20(26)24-12-8-15-6-7-16(13-24)22-15/h4-5,9,14-16,22H,2-3,6-8,10-13H2,1H3.
What are the key properties of 2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 388.54 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 119638215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).