1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride

C14H21Cl2N3O — CID 154892081

IUPAC1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(Cc1ccncc1)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C14H19N3O.2ClH/c18-14(9-11-3-6-15-7-4-11)17-12-1-2-13(17)10-16-8-5-12;;/h3-4,6-7,12-13,16H,1-2,5,8-10H2;2*1H/t12-,13+;;/m1../s1
InChIKeyQQMAPPUQIZBTOG-VAALMUBNSA-N
MW318.25 g/mol
LogP1.82
Rot. Bonds2

About 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride (PubChem CID 154892081) has the molecular formula C14H21Cl2N3O and a molecular weight of 318.25 g/mol. Its IUPAC name is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride
PubChem CID154892081
Molecular FormulaC14H21Cl2N3O
Molecular Weight318.25 g/mol
Exact Mass317.11
IUPAC Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(Cc1ccncc1)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C14H19N3O.2ClH/c18-14(9-11-3-6-15-7-4-11)17-12-1-2-13(17)10-16-8-5-12;;/h3-4,6-7,12-13,16H,1-2,5,8-10H2;2*1H/t12-,13+;;/m1../s1
InChIKeyQQMAPPUQIZBTOG-VAALMUBNSA-N
XLogP1.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride?
The IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride (CID 154892081) is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride?
The canonical SMILES for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride is Cl.Cl.O=C(Cc1ccncc1)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride?
The InChIKey is QQMAPPUQIZBTOG-VAALMUBNSA-N. The full InChI is InChI=1S/C14H19N3O.2ClH/c18-14(9-11-3-6-15-7-4-11)17-12-1-2-13(17)10-16-8-5-12;;/h3-4,6-7,12-13,16H,1-2,5,8-10H2;2*1H/t12-,13+;;/m1../s1.
What are the key properties of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride?
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride has a molecular weight of 318.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride is sourced from PubChem (CID 154892081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).