3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

C18H27N3O2 — CID 133110810

IUPAC3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCCOCCC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccn1)C2
InChIInChI=1S/C18H27N3O2/c1-2-23-10-8-18(22)21-12-15-6-7-17(21)14-20(11-15)13-16-5-3-4-9-19-16/h3-5,9,15,17H,2,6-8,10-14H2,1H3/t15-,17+/m1/s1
InChIKeyMBDUNNQZFZHSAG-WBVHZDCISA-N
MW317.43 g/mol
LogP1.93
Rot. Bonds6

About 3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (PubChem CID 133110810) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID133110810
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCCOCCC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccn1)C2
InChIInChI=1S/C18H27N3O2/c1-2-23-10-8-18(22)21-12-15-6-7-17(21)14-20(11-15)13-16-5-3-4-9-19-16/h3-5,9,15,17H,2,6-8,10-14H2,1H3/t15-,17+/m1/s1
InChIKeyMBDUNNQZFZHSAG-WBVHZDCISA-N
XLogP1.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (CID 133110810) is 3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is CCOCCC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccn1)C2.
What is the InChIKey of 3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The InChIKey is MBDUNNQZFZHSAG-WBVHZDCISA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-23-10-8-18(22)21-12-15-6-7-17(21)14-20(11-15)13-16-5-3-4-9-19-16/h3-5,9,15,17H,2,6-8,10-14H2,1H3/t15-,17+/m1/s1.
What are the key properties of 3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one has a molecular weight of 317.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is sourced from PubChem (CID 133110810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).