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

C39H45F3N6O5 — CID 176855156

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

tert-butyl 3-[[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176855156) has the molecular formula C39H45F3N6O5 and a molecular weight of 734.82 g/mol. Its IUPAC name is tert-butyl 3-[[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 176855156
• Molecular Formula: C39H45F3N6O5
• Molecular Weight: 734.82 g/mol
• Exact Mass: 734.34
• IUPAC Name: tert-butyl 3-[[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(-c2ncc3c(NC4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1
• InChI: InChI=1S/C39H45F3N6O5/c1-38(2,3)53-37(49)48-25-9-10-26(48)15-24(14-25)44-35-29-18-43-33(28-16-27(52-21-50-4)13-22-7-5-8-30(41)31(22)28)32(42)34(29)45-36(46-35)51-20-39-11-6-12-47(39)19-23(40)17-39/h5,7-8,13,16,18,23-26H,6,9-12,14-15,17,19-21H2,1-4H3,(H,44,45,46)/t23-,24?,25?,26?,39+/m1/s1
• InChIKey: PNLHPHDWEOOXFI-JLSBHVJZSA-N
• XLogP: 7.40
• TPSA: 111.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.82
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 176855156) is tert-butyl 3-[[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2ncc3c(NC4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1.

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

The InChIKey is PNLHPHDWEOOXFI-JLSBHVJZSA-N. The full InChI is InChI=1S/C39H45F3N6O5/c1-38(2,3)53-37(49)48-25-9-10-26(48)15-24(14-25)44-35-29-18-43-33(28-16-27(52-21-50-4)13-22-7-5-8-30(41)31(22)28)32(42)34(29)45-36(46-35)51-20-39-11-6-12-47(39)19-23(40)17-39/h5,7-8,13,16,18,23-26H,6,9-12,14-15,17,19-21H2,1-4H3,(H,44,45,46)/t23-,24?,25?,26?,39+/m1/s1.

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

tert-butyl 3-[[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 734.82 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176855156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).