[(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone

C23H29N3O2 — CID 133132692

IUPAC[(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@H]2CC[C@@H](C1)N(CCCOCc1ccccc1)C2
InChIInChI=1S/C23H29N3O2/c27-23(22-9-4-5-12-24-22)26-16-20-10-11-21(17-26)25(15-20)13-6-14-28-18-19-7-2-1-3-8-19/h1-5,7-9,12,20-21H,6,10-11,13-18H2/t20-,21-/m0/s1
InChIKeyDAOUFELBWULUPL-SFTDATJTSA-N
MW379.50 g/mol
LogP3.22
Rot. Bonds7

About [(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone

[(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone (PubChem CID 133132692) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is [(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
PubChem CID133132692
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name[(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@H]2CC[C@@H](C1)N(CCCOCc1ccccc1)C2
InChIInChI=1S/C23H29N3O2/c27-23(22-9-4-5-12-24-22)26-16-20-10-11-21(17-26)25(15-20)13-6-14-28-18-19-7-2-1-3-8-19/h1-5,7-9,12,20-21H,6,10-11,13-18H2/t20-,21-/m0/s1
InChIKeyDAOUFELBWULUPL-SFTDATJTSA-N
XLogP3.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133119100
N-benzyl-2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 72891370
(1S,5R)-N-benzyl-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72847915
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
[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 133138684
(2-amino-4-pyridinyl)-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72866577
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 72849964
phenyl-[(1R,5R)-6-(2-propoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72925888
N,N-dimethyl-2-[(1R,5S)-6-(2-phenylmethoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133132144
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-quinoxalin-6-ylmethanone
CID 72881858
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

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone (CID 133132692) is [(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1C[C@H]2CC[C@@H](C1)N(CCCOCc1ccccc1)C2.
What is the InChIKey of [(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone?
The InChIKey is DAOUFELBWULUPL-SFTDATJTSA-N. The full InChI is InChI=1S/C23H29N3O2/c27-23(22-9-4-5-12-24-22)26-16-20-10-11-21(17-26)25(15-20)13-6-14-28-18-19-7-2-1-3-8-19/h1-5,7-9,12,20-21H,6,10-11,13-18H2/t20-,21-/m0/s1.
What are the key properties of [(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone?
[(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone has a molecular weight of 379.50 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 133132692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).