4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine

C32H33ClFN5O2 — CID 167680565

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 167680565) has the molecular formula C32H33ClFN5O2 and a molecular weight of 574.10 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine
• PubChem CID: 167680565
• Molecular Formula: C32H33ClFN5O2
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.23
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine
• SMILES: [O-][N+]12CCCC1(COc1nc(N3CC4CCC(C4)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n1)CCC2
• InChI: InChI=1S/C32H33ClFN5O2/c33-25-8-2-6-22-5-1-7-23(26(22)25)28-27(34)29-24(16-35-28)30(38-17-20-9-10-21(15-20)18-38)37-31(36-29)41-19-32-11-3-13-39(32,40)14-4-12-32/h1-2,5-8,16,20-21H,3-4,9-15,17-19H2
• InChIKey: ABDFAZPSJDMIOW-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 74.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine (CID 167680565) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine is [O-][N+]12CCCC1(COc1nc(N3CC4CCC(C4)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n1)CCC2.

What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine?

The InChIKey is ABDFAZPSJDMIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN5O2/c33-25-8-2-6-22-5-1-7-23(26(22)25)28-27(34)29-24(16-35-28)30(38-17-20-9-10-21(15-20)18-38)37-31(36-29)41-19-32-11-3-13-39(32,40)14-4-12-32/h1-2,5-8,16,20-21H,3-4,9-15,17-19H2.

What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine?

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 574.10 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167680565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).