4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C34H39FN6O — CID 167179794

About 4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 167179794) has the molecular formula C34H39FN6O and a molecular weight of 566.73 g/mol. Its IUPAC name is 4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 167179794
• Molecular Formula: C34H39FN6O
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.32
• IUPAC Name: 4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: C#Cc1c(F)ccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCCC4CN5)C3)c12
• InChI: InChI=1S/C34H39FN6O/c1-2-26-28(35)12-11-23-7-3-10-30(31(23)26)39-18-13-27-29(21-39)37-33(42-22-34-14-5-16-40(34)17-6-15-34)38-32(27)41-20-24-8-4-9-25(41)19-36-24/h1,3,7,10-12,24-25,36H,4-6,8-9,13-22H2
• InChIKey: COAUFRFJJOINAV-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 167179794) is 4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is C#Cc1c(F)ccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCCC4CN5)C3)c12.

What is the InChIKey of 4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is COAUFRFJJOINAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O/c1-2-26-28(35)12-11-23-7-3-10-30(31(23)26)39-18-13-27-29(21-39)37-33(42-22-34-14-5-16-40(34)17-6-15-34)38-32(27)41-20-24-8-4-9-25(41)19-36-24/h1,3,7,10-12,24-25,36H,4-6,8-9,13-22H2.

What are the key properties of 4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 566.73 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 167179794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).