2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one

C16H24N2O3 — CID 61232121

IUPAC2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one
SMILESCCCN(Cc1cc(=O)c(O)co1)C1CC2CCC(C1)N2
InChIInChI=1S/C16H24N2O3/c1-2-5-18(9-14-8-15(19)16(20)10-21-14)13-6-11-3-4-12(7-13)17-11/h8,10-13,17,20H,2-7,9H2,1H3
InChIKeyXDKRRWIOAPAUJX-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.84
Rot. Bonds5

About 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one

2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one (PubChem CID 61232121) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one
PubChem CID61232121
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one
SMILESCCCN(Cc1cc(=O)c(O)co1)C1CC2CCC(C1)N2
InChIInChI=1S/C16H24N2O3/c1-2-5-18(9-14-8-15(19)16(20)10-21-14)13-6-11-3-4-12(7-13)17-11/h8,10-13,17,20H,2-7,9H2,1H3
InChIKeyXDKRRWIOAPAUJX-UHFFFAOYSA-N
XLogP1.84
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one (CID 61232121) is 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one is CCCN(Cc1cc(=O)c(O)co1)C1CC2CCC(C1)N2.
What is the InChIKey of 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one?
The InChIKey is XDKRRWIOAPAUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-5-18(9-14-8-15(19)16(20)10-21-14)13-6-11-3-4-12(7-13)17-11/h8,10-13,17,20H,2-7,9H2,1H3.
What are the key properties of 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one?
2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one has a molecular weight of 292.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 61232121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).