[(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

C37H36F2N8O3 — CID 167241480

About [(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

[(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (PubChem CID 167241480) has the molecular formula C37H36F2N8O3 and a molecular weight of 678.74 g/mol. Its IUPAC name is [(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
• PubChem CID: 167241480
• Molecular Formula: C37H36F2N8O3
• Molecular Weight: 678.74 g/mol
• Exact Mass: 678.29
• IUPAC Name: [(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nnc4c(N5C[C@H]6CC[C@@H]5CN6)nc(C#C[C@]56CCCN5[C@@H](COC(=O)N(C)C)CC6)nc4c3F)c12
• InChI: InChI=1S/C37H36F2N8O3/c1-4-26-28(38)9-6-21-16-25(48)17-27(30(21)26)32-31(39)33-34(44-43-32)35(46-19-22-7-8-23(46)18-40-22)42-29(41-33)11-14-37-12-5-15-47(37)24(10-13-37)20-50-36(49)45(2)3/h1,6,9,16-17,22-24,40,48H,5,7-8,10,12-13,15,18-20H2,2-3H3/t22-,23-,24-,37-/m1/s1
• InChIKey: AEIRNNGRYRWODU-VMRWSAFMSA-N
• XLogP: 4.19
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.74
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?

The IUPAC name of [(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (CID 167241480) is [(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.

What is the SMILES notation for [(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?

The canonical SMILES for [(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is C#Cc1c(F)ccc2cc(O)cc(-c3nnc4c(N5C[C@H]6CC[C@@H]5CN6)nc(C#C[C@]56CCCN5[C@@H](COC(=O)N(C)C)CC6)nc4c3F)c12.

What is the InChIKey of [(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?

The InChIKey is AEIRNNGRYRWODU-VMRWSAFMSA-N. The full InChI is InChI=1S/C37H36F2N8O3/c1-4-26-28(38)9-6-21-16-25(48)17-27(30(21)26)32-31(39)33-34(44-43-32)35(46-19-22-7-8-23(46)18-40-22)42-29(41-33)11-14-37-12-5-15-47(37)24(10-13-37)20-50-36(49)45(2)3/h1,6,9,16-17,22-24,40,48H,5,7-8,10,12-13,15,18-20H2,2-3H3/t22-,23-,24-,37-/m1/s1.

What are the key properties of [(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?

[(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate has a molecular weight of 678.74 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8R)-8-[2-[8-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-fluoropyrimido[5,4-c]pyridazin-6-yl]ethynyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 167241480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).