(1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C13H17N3O2 — CID 133141739

IUPAC(1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCN1C[C@@H]2C[C@@H](C(=O)Nc3cccnc3)[C@H](C1)O2
InChIInChI=1S/C13H17N3O2/c1-16-7-10-5-11(12(8-16)18-10)13(17)15-9-3-2-4-14-6-9/h2-4,6,10-12H,5,7-8H2,1H3,(H,15,17)/t10-,11+,12-/m0/s1
InChIKeyUHYMYTGXFFONFD-TUAOUCFPSA-N
MW247.30 g/mol
LogP0.74
Rot. Bonds2

About (1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 133141739) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID133141739
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCN1C[C@@H]2C[C@@H](C(=O)Nc3cccnc3)[C@H](C1)O2
InChIInChI=1S/C13H17N3O2/c1-16-7-10-5-11(12(8-16)18-10)13(17)15-9-3-2-4-14-6-9/h2-4,6,10-12H,5,7-8H2,1H3,(H,15,17)/t10-,11+,12-/m0/s1
InChIKeyUHYMYTGXFFONFD-TUAOUCFPSA-N
XLogP0.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S,6R)-3-ethyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124830701
(1S,5R,6R)-3-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133144254
(1S,5R,6S)-3-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155510427
(1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133142629
(1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155900958
trans-(1R,2R)-2-methyl-N-pyridin-3-ylcyclopropane-1-carboxamide
CID 131159605
(1S,5R,6S)-3-N-methyl-6-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155547465
(2R,3aR,7aR)-6-ethyl-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124830487
N-pyridin-3-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 10263302
(1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155828302
(1S,5S,6S)-3-(2-methoxyethyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 134690098
(1S,5R,6R)-3-(2-methoxyethyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141250

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 133141739) is (1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CN1C[C@@H]2C[C@@H](C(=O)Nc3cccnc3)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is UHYMYTGXFFONFD-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16-7-10-5-11(12(8-16)18-10)13(17)15-9-3-2-4-14-6-9/h2-4,6,10-12H,5,7-8H2,1H3,(H,15,17)/t10-,11+,12-/m0/s1.
What are the key properties of (1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 133141739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).