propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate

C17H24N2O3 — CID 75522944

IUPACpropan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCC2OCCCC2C1
InChIInChI=1S/C17H24N2O3/c1-12(2)22-17(20)14-6-3-8-18-16(14)19-9-7-15-13(11-19)5-4-10-21-15/h3,6,8,12-13,15H,4-5,7,9-11H2,1-2H3
InChIKeyXUCGCYAIKDWRHE-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.65
Rot. Bonds3

About propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate

propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate (PubChem CID 75522944) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate
PubChem CID75522944
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namepropan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCC2OCCCC2C1
InChIInChI=1S/C17H24N2O3/c1-12(2)22-17(20)14-6-3-8-18-16(14)19-9-7-15-13(11-19)5-4-10-21-15/h3,6,8,12-13,15H,4-5,7,9-11H2,1-2H3
InChIKeyXUCGCYAIKDWRHE-UHFFFAOYSA-N
XLogP2.65
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate (CID 75522944) is propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCC2OCCCC2C1.
What is the InChIKey of propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate?
The InChIKey is XUCGCYAIKDWRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12(2)22-17(20)14-6-3-8-18-16(14)19-9-7-15-13(11-19)5-4-10-21-15/h3,6,8,12-13,15H,4-5,7,9-11H2,1-2H3.
What are the key properties of propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate?
propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate is sourced from PubChem (CID 75522944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).