tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C37H42F2N6O3 — CID 164521546

About tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164521546) has the molecular formula C37H42F2N6O3 and a molecular weight of 656.78 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 164521546
• Molecular Formula: C37H42F2N6O3
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.33
• IUPAC Name: tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c2cnc(-c3cccc4cccc(F)c34)c(F)c2n1)C12CCCN1CCC2
• InChI: InChI=1S/C37H42F2N6O3/c1-22(37-15-7-17-44(37)18-8-16-37)47-34-41-32-27(19-40-31(30(32)39)26-11-5-9-23-10-6-12-28(38)29(23)26)33(42-34)43-20-24-13-14-25(21-43)45(24)35(46)48-36(2,3)4/h5-6,9-12,19,22,24-25H,7-8,13-18,20-21H2,1-4H3/t22?,24-,25+
• InChIKey: HIOKGUJCVSJVPJ-WINZOAQQSA-N
• XLogP: 7.11
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164521546) is tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c2cnc(-c3cccc4cccc(F)c34)c(F)c2n1)C12CCCN1CCC2.

What is the InChIKey of tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is HIOKGUJCVSJVPJ-WINZOAQQSA-N. The full InChI is InChI=1S/C37H42F2N6O3/c1-22(37-15-7-17-44(37)18-8-16-37)47-34-41-32-27(19-40-31(30(32)39)26-11-5-9-23-10-6-12-28(38)29(23)26)33(42-34)43-20-24-13-14-25(21-43)45(24)35(46)48-36(2,3)4/h5-6,9-12,19,22,24-25H,7-8,13-18,20-21H2,1-4H3/t22?,24-,25+.

What are the key properties of tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 656.78 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164521546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).