2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane

C54H56N6O2 — CID 158310111

IUPAC2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane
SMILESC(#CC1CC2CCC1N2)c1cncc(-c2ccccc2)c1.C(#CC1CC2CCC1N2)c1cncc(OCc2ccccc2)c1.COCc1cncc(C#CC2CC3CCC2N3)c1
InChIInChI=1S/C20H20N2O.C19H18N2.C15H18N2O/c1-2-4-15(5-3-1)14-23-19-10-16(12-21-13-19)6-7-17-11-18-8-9-20(17)22-18;1-2-4-15(5-3-1)17-10-14(12-20-13-17)6-7-16-11-18-8-9-19(16)21-18;1-18-10-12-6-11(8-16-9-12)2-3-13-7-14-4-5-15(13)17-14/h1-5,10,12-13,17-18,20,22H,8-9,11,14H2;1-5,10,12-13,16,18-19,21H,8-9,11H2;6,8-9,13-15,17H,4-5,7,10H2,1H3
InChIKeyGNOQFNXPOLTZCZ-UHFFFAOYSA-N
MW821.08 g/mol
LogP8.11
Rot. Bonds6

About 2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane

2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane (PubChem CID 158310111) has the molecular formula C54H56N6O2 and a molecular weight of 821.08 g/mol. Its IUPAC name is 2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane
PubChem CID158310111
Molecular FormulaC54H56N6O2
Molecular Weight821.08 g/mol
Exact Mass820.45
IUPAC Name2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane
SMILESC(#CC1CC2CCC1N2)c1cncc(-c2ccccc2)c1.C(#CC1CC2CCC1N2)c1cncc(OCc2ccccc2)c1.COCc1cncc(C#CC2CC3CCC2N3)c1
InChIInChI=1S/C20H20N2O.C19H18N2.C15H18N2O/c1-2-4-15(5-3-1)14-23-19-10-16(12-21-13-19)6-7-17-11-18-8-9-20(17)22-18;1-2-4-15(5-3-1)17-10-14(12-20-13-17)6-7-16-11-18-8-9-19(16)21-18;1-18-10-12-6-11(8-16-9-12)2-3-13-7-14-4-5-15(13)17-14/h1-5,10,12-13,17-18,20,22H,8-9,11,14H2;1-5,10,12-13,16,18-19,21H,8-9,11H2;6,8-9,13-15,17H,4-5,7,10H2,1H3
InChIKeyGNOQFNXPOLTZCZ-UHFFFAOYSA-N
XLogP8.11
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.08
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

Heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane
CID 70164281
2-[(5-Methoxy-3-pyridinyl)methyl]-7-azabicyclo[2.2.1]heptane;2-(pyridin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane
CID 70167918
2-[3-(5-Propan-2-yloxy-3-pyridinyl)prop-2-enyl]-7-azabicyclo[2.2.1]heptane;8-[3-(5-propan-2-yloxy-3-pyridinyl)prop-2-enyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 157539683
2-[2-(5-Ethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-methoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-(2-pyridin-3-ylethynyl)-7-azabicyclo[2.2.1]heptane
CID 157601368
2-[2-(5-Propan-2-yloxy-3-pyridinyl)ethenyl]-7-azabicyclo[2.2.1]heptane;3-[2-(5-propan-2-yloxy-3-pyridinyl)ethenyl]-2-azabicyclo[2.2.1]heptane;8-[2-(5-propan-2-yloxy-3-pyridinyl)ethenyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 157630731
2-[2-[5-(2-Methylpropoxy)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-propan-2-yloxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane
CID 157731534
3-[3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol
CID 158462837
2-[2-[5-(Methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane
CID 158549545
3-(6-Methoxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene;3-methyl-6-pyridin-3-yl-3-azabicyclo[3.2.1]oct-6-ene;6-methyl-3-pyridin-3-yl-6-azabicyclo[3.2.1]oct-3-ene;3-(5-phenoxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene;3-(5-phenyl-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene;3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;7-pyridin-3-yl-3-azabicyclo[3.3.1]nonane;7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene;6-pyridin-3-yl-3-azabicyclo[3.2.1]octane;3-pyridin-3-yl-6-azabicyclo[3.2.1]oct-2-ene;3-pyridin-3-yl-6-azabicyclo[3.2.1]oct-3-ene;4-pyridin-3-yl-6-azabicyclo[3.2.1]oct-3-ene;6-pyridin-3-yl-3-azabicyclo[3.2.1]oct-6-ene
CID 158923767
2-Benzyl-1-propan-2-ylpiperidine;3-benzyl-1-propan-2-ylpiperidine;2-benzyl-1-propan-2-ylpyrrolidine;3-benzyl-1-propan-2-ylpyrrolidine;4,4-dimethyl-1-propan-2-ylpiperidine;2-methyl-1-propan-2-ylpiperidine;3-phenoxy-1-propan-2-ylpiperidine;2-phenyl-1-propan-2-ylpiperidine;3-phenyl-1-propan-2-ylpiperidine;2-phenyl-1-propan-2-ylpyrrolidine;3-phenyl-1-propan-2-ylpyrrolidine;1-propan-2-ylpiperidine;3-[(1-propan-2-ylpiperidin-3-yl)oxymethyl]pyridine;3-(1-propan-2-ylpyrrolidin-3-yl)oxypyridine
CID 159000537
2-Methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane
CID 159201803
bis(3-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride
CID 159451775

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane (CID 158310111) is 2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane is C(#CC1CC2CCC1N2)c1cncc(-c2ccccc2)c1.C(#CC1CC2CCC1N2)c1cncc(OCc2ccccc2)c1.COCc1cncc(C#CC2CC3CCC2N3)c1.
What is the InChIKey of 2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is GNOQFNXPOLTZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O.C19H18N2.C15H18N2O/c1-2-4-15(5-3-1)14-23-19-10-16(12-21-13-19)6-7-17-11-18-8-9-20(17)22-18;1-2-4-15(5-3-1)17-10-14(12-20-13-17)6-7-16-11-18-8-9-19(16)21-18;1-18-10-12-6-11(8-16-9-12)2-3-13-7-14-4-5-15(13)17-14/h1-5,10,12-13,17-18,20,22H,8-9,11,14H2;1-5,10,12-13,16,18-19,21H,8-9,11H2;6,8-9,13-15,17H,4-5,7,10H2,1H3.
What are the key properties of 2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane?
2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 821.08 g/mol, XLogP of 8.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(methoxymethyl)-3-pyridinyl]ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenyl-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 158310111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).