3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

C12H15Cl2N3O — CID 44600148

IUPAC3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESCN1CC2CN(c3cnc(Cl)c(Cl)c3)CC(C1)O2
InChIInChI=1S/C12H15Cl2N3O/c1-16-4-9-6-17(7-10(5-16)18-9)8-2-11(13)12(14)15-3-8/h2-3,9-10H,4-7H2,1H3
InChIKeyZXHBZNUSRHYJCF-UHFFFAOYSA-N
MW288.18 g/mol
LogP1.91
Rot. Bonds1

About 3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 44600148) has the molecular formula C12H15Cl2N3O and a molecular weight of 288.18 g/mol. Its IUPAC name is 3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
PubChem CID44600148
Molecular FormulaC12H15Cl2N3O
Molecular Weight288.18 g/mol
Exact Mass287.06
IUPAC Name3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESCN1CC2CN(c3cnc(Cl)c(Cl)c3)CC(C1)O2
InChIInChI=1S/C12H15Cl2N3O/c1-16-4-9-6-17(7-10(5-16)18-9)8-2-11(13)12(14)15-3-8/h2-3,9-10H,4-7H2,1H3
InChIKeyZXHBZNUSRHYJCF-UHFFFAOYSA-N
XLogP1.91
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 22646960
(3aS,6aR)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 87137939
(3S)-1-(5,6-dichloro-3-pyridinyl)pyrrolidin-3-amine
CID 130693092
3-methyl-7-pyrazin-2-yl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 44599674
3-(2,3-dichlorophenyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 44599188
(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride
CID 87785000
(1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 172832388
(1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
CID 87137117
6-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 22646910
(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate
CID 86603162
(1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 87137238
1-(5,6-dichloro-3-pyridinyl)-N-methylpiperidin-2-amine
CID 87779255

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane (CID 44600148) is 3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane is CN1CC2CN(c3cnc(Cl)c(Cl)c3)CC(C1)O2.
What is the InChIKey of 3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is ZXHBZNUSRHYJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O/c1-16-4-9-6-17(7-10(5-16)18-9)8-2-11(13)12(14)15-3-8/h2-3,9-10H,4-7H2,1H3.
What are the key properties of 3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 288.18 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 44600148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).