4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

C33H35FN6O3 — CID 172689934

About 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (PubChem CID 172689934) has the molecular formula C33H35FN6O3 and a molecular weight of 582.68 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 172689934
• Molecular Formula: C33H35FN6O3
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.28
• IUPAC Name: 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCC4CN5)C3=O)c12
• InChI: InChI=1S/C33H35FN6O3/c1-2-24-26(34)8-5-20-15-23(41)16-27(28(20)24)39-14-9-25-29(31(39)42)36-32(43-19-33-10-3-12-38(33)13-4-11-33)37-30(25)40-18-21-6-7-22(40)17-35-21/h1,5,8,15-16,21-22,35,41H,3-4,6-7,9-14,17-19H2
• InChIKey: BNUOCNBNHXHFES-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (CID 172689934) is 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is C#Cc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCC4CN5)C3=O)c12.

What is the InChIKey of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

The InChIKey is BNUOCNBNHXHFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O3/c1-2-24-26(34)8-5-20-15-23(41)16-27(28(20)24)39-14-9-25-29(31(39)42)36-32(43-19-33-10-3-12-38(33)13-4-11-33)37-30(25)40-18-21-6-7-22(40)17-35-21/h1,5,8,15-16,21-22,35,41H,3-4,6-7,9-14,17-19H2.

What are the key properties of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one has a molecular weight of 582.68 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 172689934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).