(1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C15H19N3O2 — CID 70726414

IUPAC(1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Cc1ccncc1)C2
InChIInChI=1S/C15H19N3O2/c1-17-13-3-2-12(15(17)20)9-18(10-13)14(19)8-11-4-6-16-7-5-11/h4-7,12-13H,2-3,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyUWWDDYXPJCPPKT-QWHCGFSZSA-N
MW273.34 g/mol
LogP0.70
Rot. Bonds2

About (1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70726414) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70726414
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Cc1ccncc1)C2
InChIInChI=1S/C15H19N3O2/c1-17-13-3-2-12(15(17)20)9-18(10-13)14(19)8-11-4-6-16-7-5-11/h4-7,12-13H,2-3,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyUWWDDYXPJCPPKT-QWHCGFSZSA-N
XLogP0.70
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70726414) is (1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Cc1ccncc1)C2.
What is the InChIKey of (1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is UWWDDYXPJCPPKT-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-17-13-3-2-12(15(17)20)9-18(10-13)14(19)8-11-4-6-16-7-5-11/h4-7,12-13H,2-3,8-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 273.34 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70726414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).