pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C20H26N4O — CID 133119100

IUPACpyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESO=C(c1ccccn1)N1C[C@H]2CC[C@@H](C1)N(CCCn1cccc1)C2
InChIInChI=1S/C20H26N4O/c25-20(19-6-1-2-9-21-19)24-15-17-7-8-18(16-24)23(14-17)13-5-12-22-10-3-4-11-22/h1-4,6,9-11,17-18H,5,7-8,12-16H2/t17-,18-/m0/s1
InChIKeyCGCWLFXGNAGMBB-ROUUACIJSA-N
MW338.45 g/mol
LogP2.51
Rot. Bonds5

About pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 133119100) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Namepyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID133119100
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Namepyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESO=C(c1ccccn1)N1C[C@H]2CC[C@@H](C1)N(CCCn1cccc1)C2
InChIInChI=1S/C20H26N4O/c25-20(19-6-1-2-9-21-19)24-15-17-7-8-18(16-24)23(14-17)13-5-12-22-10-3-4-11-22/h1-4,6,9-11,17-18H,5,7-8,12-16H2/t17-,18-/m0/s1
InChIKeyCGCWLFXGNAGMBB-ROUUACIJSA-N
XLogP2.51
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 133132692
N-benzyl-2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 72891370
[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 133138684
3-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72852355
(1S,5R)-N-benzyl-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72847915
[(1R,5S)-6-(1-methylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 164642742
[(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 72923391
2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133138754
1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one
CID 72919898
1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione
CID 72863080
[(1S,5R)-6-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 72852290
[(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 72892379

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 133119100) is pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is O=C(c1ccccn1)N1C[C@H]2CC[C@@H](C1)N(CCCn1cccc1)C2.
What is the InChIKey of pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is CGCWLFXGNAGMBB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(19-6-1-2-9-21-19)24-15-17-7-8-18(16-24)23(14-17)13-5-12-22-10-3-4-11-22/h1-4,6,9-11,17-18H,5,7-8,12-16H2/t17-,18-/m0/s1.
What are the key properties of pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 338.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 133119100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).