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

C54H56N6O3 — CID 158549545

About 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

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 (PubChem CID 158549545) has the molecular formula C54H56N6O3 and a molecular weight of 837.08 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158549545
• Molecular Formula: C54H56N6O3
• Molecular Weight: 837.08 g/mol
• Exact Mass: 836.44
• IUPAC Name: 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
• SMILES: C(#CC1CC2CCC1N2)c1cncc(OCc2ccccc2)c1.C(#CC1CC2CCC1N2)c1cncc(Oc2ccccc2)c1.COCc1cncc(C#CC2CC3CCC2N3)c1
• InChI: InChI=1S/C20H20N2O.C19H18N2O.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;1-2-4-17(5-3-1)22-18-10-14(12-20-13-18)6-7-15-11-16-8-9-19(15)21-16;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;1-5,10,12-13,15-16,19,21H,8-9,11H2;6,8-9,13-15,17H,4-5,7,10H2,1H3
• InChIKey: HPNVLGBGFIWFKY-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 102.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.08
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-phenoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-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-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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C(#CC1CC2CCC1N2)c1cncc(OCc2ccccc2)c1.C(#CC1CC2CCC1N2)c1cncc(Oc2ccccc2)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-phenoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane?

The InChIKey is HPNVLGBGFIWFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O.C19H18N2O.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;1-2-4-17(5-3-1)22-18-10-14(12-20-13-18)6-7-15-11-16-8-9-19(15)21-16;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;1-5,10,12-13,15-16,19,21H,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-phenoxy-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-(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 has a molecular weight of 837.08 g/mol, XLogP of 8.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-phenoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane;2-[2-(5-phenylmethoxy-3-pyridinyl)ethynyl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 158549545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).