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

C34H39F5N6O5 — CID 164521239

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

tert-butyl (1R,5S)-3-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[5-methoxy-2-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164521239) has the molecular formula C34H39F5N6O5 and a molecular weight of 706.71 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[5-methoxy-2-(trifluoromethoxy)phenyl]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-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[5-methoxy-2-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 164521239
• Molecular Formula: C34H39F5N6O5
• Molecular Weight: 706.71 g/mol
• Exact Mass: 706.29
• IUPAC Name: tert-butyl (1R,5S)-3-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[5-methoxy-2-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1ccc(OC(F)(F)F)c(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(OCC45CCCN4CC(F)C5)nc3c2F)c1
• InChI: InChI=1S/C34H39F5N6O5/c1-32(2,3)50-31(46)45-20-6-7-21(45)17-43(16-20)29-24-14-40-27(23-12-22(47-4)8-9-25(23)49-34(37,38)39)26(36)28(24)41-30(42-29)48-18-33-10-5-11-44(33)15-19(35)13-33/h8-9,12,14,19-21H,5-7,10-11,13,15-18H2,1-4H3/t19?,20-,21+,33?
• InChIKey: XYNFTLRGLISQLN-GQQFBEPLSA-N
• XLogP: 6.28
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.71
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[5-methoxy-2-(trifluoromethoxy)phenyl]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-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[5-methoxy-2-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164521239) is tert-butyl (1R,5S)-3-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[5-methoxy-2-(trifluoromethoxy)phenyl]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-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[5-methoxy-2-(trifluoromethoxy)phenyl]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-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[5-methoxy-2-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(OC(F)(F)F)c(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(OCC45CCCN4CC(F)C5)nc3c2F)c1.

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

The InChIKey is XYNFTLRGLISQLN-GQQFBEPLSA-N. The full InChI is InChI=1S/C34H39F5N6O5/c1-32(2,3)50-31(46)45-20-6-7-21(45)17-43(16-20)29-24-14-40-27(23-12-22(47-4)8-9-25(23)49-34(37,38)39)26(36)28(24)41-30(42-29)48-18-33-10-5-11-44(33)15-19(35)13-33/h8-9,12,14,19-21H,5-7,10-11,13,15-18H2,1-4H3/t19?,20-,21+,33?.

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

tert-butyl (1R,5S)-3-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[5-methoxy-2-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 706.71 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[5-methoxy-2-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164521239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).