(1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C17H24N4O2S — CID 72852612

IUPAC(1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CSc1ccccn1)C2
InChIInChI=1S/C17H24N4O2S/c1-19(2)17(23)20-9-13-6-7-14(11-20)21(10-13)16(22)12-24-15-5-3-4-8-18-15/h3-5,8,13-14H,6-7,9-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyVJCCDPXCUKNYCC-UONOGXRCSA-N
MW348.47 g/mol
LogP1.78
Rot. Bonds3

About (1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 72852612) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID72852612
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CSc1ccccn1)C2
InChIInChI=1S/C17H24N4O2S/c1-19(2)17(23)20-9-13-6-7-14(11-20)21(10-13)16(22)12-24-15-5-3-4-8-18-15/h3-5,8,13-14H,6-7,9-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyVJCCDPXCUKNYCC-UONOGXRCSA-N
XLogP1.78
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide with MolForge

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Related Compounds

1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 70787705
1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 133133578
(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 72933479
(1R,5R)-6-[3-(benzimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72905427
(1S,5S)-6-[3-(benzimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133119440
(1R,5R)-N,N-dimethyl-6-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72858014
(1R,5R)-N,N-dimethyl-6-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72880376
(1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77082109
(1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72870268
(1R,5R)-6-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72926342
(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72935256
(1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72918973

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 72852612) is (1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CSc1ccccn1)C2.
What is the InChIKey of (1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is VJCCDPXCUKNYCC-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-19(2)17(23)20-9-13-6-7-14(11-20)21(10-13)16(22)12-24-15-5-3-4-8-18-15/h3-5,8,13-14H,6-7,9-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 72852612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).