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

C39H39F2N7O3 — CID 168987582

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

tert-butyl (1R,5S)-3-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168987582) has the molecular formula C39H39F2N7O3 and a molecular weight of 691.78 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)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-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 168987582
• Molecular Formula: C39H39F2N7O3
• Molecular Weight: 691.78 g/mol
• Exact Mass: 691.31
• IUPAC Name: tert-butyl (1R,5S)-3-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(C#N)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C39H39F2N7O3/c1-5-27-30(40)11-8-24-16-23(18-42)17-28(31(24)27)33-32(41)34-29(19-43-33)35(45-36(44-34)50-22-39-12-6-14-47(39)15-7-13-39)46-20-25-9-10-26(21-46)48(25)37(49)51-38(2,3)4/h1,8,11,16-17,19,25-26H,6-7,9-10,12-15,20-22H2,2-4H3/t25-,26+
• InChIKey: DGTUETOUMZWDTG-WMPKNSHKSA-N
• XLogP: 6.57
• TPSA: 107.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.78
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)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-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 168987582) is tert-butyl (1R,5S)-3-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)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-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)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-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#Cc1c(F)ccc2cc(C#N)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCC56CCCN5CCC6)nc4c3F)c12.

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

The InChIKey is DGTUETOUMZWDTG-WMPKNSHKSA-N. The full InChI is InChI=1S/C39H39F2N7O3/c1-5-27-30(40)11-8-24-16-23(18-42)17-28(31(24)27)33-32(41)34-29(19-43-33)35(45-36(44-34)50-22-39-12-6-14-47(39)15-7-13-39)46-20-25-9-10-26(21-46)48(25)37(49)51-38(2,3)4/h1,8,11,16-17,19,25-26H,6-7,9-10,12-15,20-22H2,2-4H3/t25-,26+.

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

tert-butyl (1R,5S)-3-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 691.78 g/mol, XLogP of 6.57, 5 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-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168987582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).