3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine

C21H27N3O2 — CID 59371278

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine
SMILESc1cncc(C[C@H]2CC[C@H](CCc3cncc(OC[C@@H]4CCN4)c3)O2)c1
InChIInChI=1S/C21H27N3O2/c1-2-16(12-22-8-1)10-20-6-5-19(26-20)4-3-17-11-21(14-23-13-17)25-15-18-7-9-24-18/h1-2,8,11-14,18-20,24H,3-7,9-10,15H2/t18-,19-,20+/m0/s1
InChIKeyIDXLFTRDPHSKBR-SLFFLAALSA-N
MW353.47 g/mol
LogP2.94
Rot. Bonds8

About 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine

3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine (PubChem CID 59371278) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine
PubChem CID59371278
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine
SMILESc1cncc(C[C@H]2CC[C@H](CCc3cncc(OC[C@@H]4CCN4)c3)O2)c1
InChIInChI=1S/C21H27N3O2/c1-2-16(12-22-8-1)10-20-6-5-19(26-20)4-3-17-11-21(14-23-13-17)25-15-18-7-9-24-18/h1-2,8,11-14,18-20,24H,3-7,9-10,15H2/t18-,19-,20+/m0/s1
InChIKeyIDXLFTRDPHSKBR-SLFFLAALSA-N
XLogP2.94
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine (CID 59371278) is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine is c1cncc(C[C@H]2CC[C@H](CCc3cncc(OC[C@@H]4CCN4)c3)O2)c1.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine?
The InChIKey is IDXLFTRDPHSKBR-SLFFLAALSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-16(12-22-8-1)10-20-6-5-19(26-20)4-3-17-11-21(14-23-13-17)25-15-18-7-9-24-18/h1-2,8,11-14,18-20,24H,3-7,9-10,15H2/t18-,19-,20+/m0/s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine?
3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine has a molecular weight of 353.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-[(2S,5R)-5-(pyridin-3-ylmethyl)oxolan-2-yl]ethyl]pyridine is sourced from PubChem (CID 59371278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).