3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine

C18H18N2O — CID 71570102

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine
SMILESCc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIInChI=1S/C18H18N2O/c1-14-3-2-4-15(9-14)5-6-16-10-18(12-19-11-16)21-13-17-7-8-20-17/h2-4,9-12,17,20H,7-8,13H2,1H3/t17-/m0/s1
InChIKeyICMCSLDPMGONCF-KRWDZBQOSA-N
MW278.36 g/mol
LogP2.53
Rot. Bonds3

About 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine

3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine (PubChem CID 71570102) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine
PubChem CID71570102
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine
SMILESCc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIInChI=1S/C18H18N2O/c1-14-3-2-4-15(9-14)5-6-16-10-18(12-19-11-16)21-13-17-7-8-20-17/h2-4,9-12,17,20H,7-8,13H2,1H3/t17-/m0/s1
InChIKeyICMCSLDPMGONCF-KRWDZBQOSA-N
XLogP2.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine (CID 71570102) is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine is Cc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine?
The InChIKey is ICMCSLDPMGONCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N2O/c1-14-3-2-4-15(9-14)5-6-16-10-18(12-19-11-16)21-13-17-7-8-20-17/h2-4,9-12,17,20H,7-8,13H2,1H3/t17-/m0/s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine?
3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine has a molecular weight of 278.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine is sourced from PubChem (CID 71570102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).