(1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

C16H20N4O — CID 97347379

IUPAC(1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESc1ccn2c(CN[C@@H]3[C@H]4CCO[C@@H]4C34CCC4)nnc2c1
InChIInChI=1S/C16H20N4O/c1-2-8-20-12(4-1)18-19-13(20)10-17-14-11-5-9-21-15(11)16(14)6-3-7-16/h1-2,4,8,11,14-15,17H,3,5-7,9-10H2/t11-,14-,15+/m1/s1
InChIKeyHAJSXVJANHZYEY-DFBGVHRSSA-N
MW284.36 g/mol
LogP1.78
Rot. Bonds3

About (1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

(1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (PubChem CID 97347379) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.

Molecular Properties

Compound Name(1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
PubChem CID97347379
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESc1ccn2c(CN[C@@H]3[C@H]4CCO[C@@H]4C34CCC4)nnc2c1
InChIInChI=1S/C16H20N4O/c1-2-8-20-12(4-1)18-19-13(20)10-17-14-11-5-9-21-15(11)16(14)6-3-7-16/h1-2,4,8,11,14-15,17H,3,5-7,9-10H2/t11-,14-,15+/m1/s1
InChIKeyHAJSXVJANHZYEY-DFBGVHRSSA-N
XLogP1.78
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine with MolForge

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Related Compounds

7,7-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64862717
1-(oxan-4-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 62385184
(1R,2S,6S,7S,8R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 9114126
(1R,5S,6R)-N-[(2-morpholin-4-ylphenyl)methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
CID 124775706
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466013
1-[(2R,3R)-2-phenyloxolan-3-yl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 95971556
2-cyclohexyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 39761250
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 97086235
1-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 97086236
1-(1-methylpiperidin-3-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 62653976
N-(2-methylpropyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
CID 115776651
[2-fluoro-5-[[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]methyl]phenyl]methanol
CID 129424183

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The IUPAC name of (1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (CID 97347379) is (1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.
What is the SMILES notation for (1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The canonical SMILES for (1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is c1ccn2c(CN[C@@H]3[C@H]4CCO[C@@H]4C34CCC4)nnc2c1.
What is the InChIKey of (1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The InChIKey is HAJSXVJANHZYEY-DFBGVHRSSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-8-20-12(4-1)18-19-13(20)10-17-14-11-5-9-21-15(11)16(14)6-3-7-16/h1-2,4,8,11,14-15,17H,3,5-7,9-10H2/t11-,14-,15+/m1/s1.
What are the key properties of (1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
(1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine has a molecular weight of 284.36 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is sourced from PubChem (CID 97347379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).