5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane

C13H19N3O — CID 155198546

IUPAC5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane
SMILESCC(C)c1ccc(N2CCNC3OC3C2)nc1
InChIInChI=1S/C13H19N3O/c1-9(2)10-3-4-12(15-7-10)16-6-5-14-13-11(8-16)17-13/h3-4,7,9,11,13-14H,5-6,8H2,1-2H3
InChIKeyQBHYIYAQONDPEC-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.34
Rot. Bonds2

About 5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane

5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane (PubChem CID 155198546) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane.

Molecular Properties

Compound Name5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane
PubChem CID155198546
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane
SMILESCC(C)c1ccc(N2CCNC3OC3C2)nc1
InChIInChI=1S/C13H19N3O/c1-9(2)10-3-4-12(15-7-10)16-6-5-14-13-11(8-16)17-13/h3-4,7,9,11,13-14H,5-6,8H2,1-2H3
InChIKeyQBHYIYAQONDPEC-UHFFFAOYSA-N
XLogP1.34
TPSA40.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-4-piperidin-3-ylpyridin-2-amine
CID 110271349
[6-(2-Methylmorpholin-4-yl)pyridin-3-yl]methanamine
CID 16777513
4-Methoxy-2,8,14-triazatricyclo(8.4.0.0,2,6)tetradeca-1(14),10,12-triene
CID 138039511
N-benzyl-4-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine
CID 134806307
4-benzyl-N-(2-methoxyethyl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine
CID 134808008
N-(2-methoxy-1-methylethyl)-N'-(4-methylpyridin-2-yl)ethane-1,2-diamine
CID 50978544
N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 56903066
N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 56903562
N-(2-methoxyethyl)-4-piperidin-3-ylpyridin-2-amine;hydrochloride
CID 118741723
2-[2-(1,4-Oxazepan-4-yl)ethylamino]pyridine-3-carbonitrile
CID 136534225
2-[2-(1,4-Oxazepan-4-yl)ethylamino]pyridine-4-carbonitrile
CID 136542359
(2S)-N-methyl-2-[(2S)-3-methylbutan-2-yl]oxy-N'-[5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine
CID 89881833

Frequently Asked Questions

What is the IUPAC name of 5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane?
The IUPAC name of 5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane (CID 155198546) is 5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane.
What is the SMILES notation for 5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane?
The canonical SMILES for 5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane is CC(C)c1ccc(N2CCNC3OC3C2)nc1.
What is the InChIKey of 5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane?
The InChIKey is QBHYIYAQONDPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9(2)10-3-4-12(15-7-10)16-6-5-14-13-11(8-16)17-13/h3-4,7,9,11,13-14H,5-6,8H2,1-2H3.
What are the key properties of 5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane?
5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane has a molecular weight of 233.31 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-propan-2-yl-2-pyridinyl)-8-oxa-2,5-diazabicyclo[5.1.0]octane is sourced from PubChem (CID 155198546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).