[(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate

C36H39ClFN7O4 — CID 164521850

About [(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate

[(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate (PubChem CID 164521850) has the molecular formula C36H39ClFN7O4 and a molecular weight of 688.20 g/mol. Its IUPAC name is [(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate
• PubChem CID: 164521850
• Molecular Formula: C36H39ClFN7O4
• Molecular Weight: 688.20 g/mol
• Exact Mass: 687.27
• IUPAC Name: [(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate
• SMILES: O=C(O[C@@H]1CN2CCC[C@]2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)C1)N1CCOCC1
• InChI: InChI=1S/C36H39ClFN7O4/c37-28-7-2-5-22-4-1-6-26(29(22)28)31-30(38)32-27(17-39-31)33(44-18-23-8-9-24(19-44)40-23)42-34(41-32)48-21-36-10-3-11-45(36)20-25(16-36)49-35(46)43-12-14-47-15-13-43/h1-2,4-7,17,23-25,40H,3,8-16,18-21H2/t23-,24+,25-,36+/m0/s1
• InChIKey: OYTFVFQGTWFJFV-IZDPABPHSA-N
• XLogP: 5.03
• TPSA: 105.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.20
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate?

The IUPAC name of [(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate (CID 164521850) is [(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate.

What is the SMILES notation for [(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate?

The canonical SMILES for [(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate is O=C(O[C@@H]1CN2CCC[C@]2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)C1)N1CCOCC1.

What is the InChIKey of [(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate?

The InChIKey is OYTFVFQGTWFJFV-IZDPABPHSA-N. The full InChI is InChI=1S/C36H39ClFN7O4/c37-28-7-2-5-22-4-1-6-26(29(22)28)31-30(38)32-27(17-39-31)33(44-18-23-8-9-24(19-44)40-23)42-34(41-32)48-21-36-10-3-11-45(36)20-25(16-36)49-35(46)43-12-14-47-15-13-43/h1-2,4-7,17,23-25,40H,3,8-16,18-21H2/t23-,24+,25-,36+/m0/s1.

What are the key properties of [(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate?

[(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate has a molecular weight of 688.20 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 164521850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).