tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(2-methoxy-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

C37H42ClFN6O4 — CID 164521813

About tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(2-methoxy-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-[(2-methoxy-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 164521813) has the molecular formula C37H42ClFN6O4 and a molecular weight of 689.23 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(2-methoxy-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-[(2-methoxy-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: 164521813
• Molecular Formula: C37H42ClFN6O4
• Molecular Weight: 689.23 g/mol
• Exact Mass: 688.29
• IUPAC Name: tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(2-methoxy-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: COC1CN2CCCC2(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/C37H42ClFN6O4/c1-36(2,3)49-35(46)45-23-12-13-24(45)19-43(18-23)33-27-17-40-31(26-10-5-8-22-9-6-11-28(38)29(22)26)30(39)32(27)41-34(42-33)48-21-37-14-7-15-44(37)20-25(16-37)47-4/h5-6,8-11,17,23-25H,7,12-16,18-21H2,1-4H3/t23-,24+,25?,37?
• InChIKey: SSXNCVVLKYOZKC-XWZSDXMFSA-N
• XLogP: 6.86
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.23
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(2-methoxy-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-[(2-methoxy-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 164521813) is tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(2-methoxy-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-[(2-methoxy-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-[(2-methoxy-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 COC1CN2CCCC2(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-[(2-methoxy-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 SSXNCVVLKYOZKC-XWZSDXMFSA-N. The full InChI is InChI=1S/C37H42ClFN6O4/c1-36(2,3)49-35(46)45-23-12-13-24(45)19-43(18-23)33-27-17-40-31(26-10-5-8-22-9-6-11-28(38)29(22)26)30(39)32(27)41-34(42-33)48-21-37-14-7-15-44(37)20-25(16-37)47-4/h5-6,8-11,17,23-25H,7,12-16,18-21H2,1-4H3/t23-,24+,25?,37?.

What are the key properties of tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(2-methoxy-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-[(2-methoxy-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 689.23 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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-[(2-methoxy-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 164521813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).