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

C40H42ClFN8O5 — CID 164521781

About tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(imidazole-1-carbonyloxy)-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-(imidazole-1-carbonyloxy)-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 164521781) has the molecular formula C40H42ClFN8O5 and a molecular weight of 769.28 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(imidazole-1-carbonyloxy)-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-(imidazole-1-carbonyloxy)-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: 164521781
• Molecular Formula: C40H42ClFN8O5
• Molecular Weight: 769.28 g/mol
• Exact Mass: 768.30
• IUPAC Name: tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(imidazole-1-carbonyloxy)-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: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OC[C@]34CCCN3C[C@@H](OC(=O)n3ccnc3)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2
• InChI: InChI=1S/C40H42ClFN8O5/c1-39(2,3)55-38(52)50-25-11-12-26(50)20-48(19-25)35-29-18-44-33(28-9-4-7-24-8-5-10-30(41)31(24)28)32(42)34(29)45-36(46-35)53-22-40-13-6-15-49(40)21-27(17-40)54-37(51)47-16-14-43-23-47/h4-5,7-10,14,16,18,23,25-27H,6,11-13,15,17,19-22H2,1-3H3/t25-,26+,27-,40+/m0/s1
• InChIKey: IIPZTGBJHQIUAP-NEJUTWBQSA-N
• XLogP: 7.09
• TPSA: 128.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.28
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-(imidazole-1-carbonyloxy)-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-(imidazole-1-carbonyloxy)-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 164521781) is tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(imidazole-1-carbonyloxy)-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-(imidazole-1-carbonyloxy)-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-(imidazole-1-carbonyloxy)-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 CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OC[C@]34CCCN3C[C@@H](OC(=O)n3ccnc3)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2.

What is the InChIKey of tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(imidazole-1-carbonyloxy)-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 IIPZTGBJHQIUAP-NEJUTWBQSA-N. The full InChI is InChI=1S/C40H42ClFN8O5/c1-39(2,3)55-38(52)50-25-11-12-26(50)20-48(19-25)35-29-18-44-33(28-9-4-7-24-8-5-10-30(41)31(24)28)32(42)34(29)45-36(46-35)53-22-40-13-6-15-49(40)21-27(17-40)54-37(51)47-16-14-43-23-47/h4-5,7-10,14,16,18,23,25-27H,6,11-13,15,17,19-22H2,1-3H3/t25-,26+,27-,40+/m0/s1.

What are the key properties of tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-(imidazole-1-carbonyloxy)-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-(imidazole-1-carbonyloxy)-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 769.28 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 12 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-(imidazole-1-carbonyloxy)-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 164521781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).