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

C38H43ClFN7O5 — CID 164521367

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

tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(methylcarbamoyloxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164521367) has the molecular formula C38H43ClFN7O5 and a molecular weight of 732.26 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(methylcarbamoyloxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]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-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(methylcarbamoyloxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 164521367
• Molecular Formula: C38H43ClFN7O5
• Molecular Weight: 732.26 g/mol
• Exact Mass: 731.30
• IUPAC Name: tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(methylcarbamoyloxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CNC(=O)O[C@@H]1CN2CCC[C@]2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)C1
• InChI: InChI=1S/C38H43ClFN7O5/c1-37(2,3)52-36(49)47-23-12-13-24(47)19-45(18-23)33-27-17-42-31(26-10-5-8-22-9-6-11-28(39)29(22)26)30(40)32(27)43-34(44-33)50-21-38-14-7-15-46(38)20-25(16-38)51-35(48)41-4/h5-6,8-11,17,23-25H,7,12-16,18-21H2,1-4H3,(H,41,48)/t23-,24+,25-,38+/m0/s1
• InChIKey: QFQLXHNIFDIZPX-CPSOYAADSA-N
• XLogP: 6.57
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.26
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(methylcarbamoyloxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]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-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(methylcarbamoyloxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164521367) is tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(methylcarbamoyloxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]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-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(methylcarbamoyloxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]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-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(methylcarbamoyloxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CNC(=O)O[C@@H]1CN2CCC[C@]2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)C1.

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

The InChIKey is QFQLXHNIFDIZPX-CPSOYAADSA-N. The full InChI is InChI=1S/C38H43ClFN7O5/c1-37(2,3)52-36(49)47-23-12-13-24(47)19-45(18-23)33-27-17-42-31(26-10-5-8-22-9-6-11-28(39)29(22)26)30(40)32(27)43-34(44-33)50-21-38-14-7-15-46(38)20-25(16-38)51-35(48)41-4/h5-6,8-11,17,23-25H,7,12-16,18-21H2,1-4H3,(H,41,48)/t23-,24+,25-,38+/m0/s1.

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

tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(methylcarbamoyloxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 732.26 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(methylcarbamoyloxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164521367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).