bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide

C107H125Cl3F3IN18O7 — CID 167545881

About bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide

bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide (PubChem CID 167545881) has the molecular formula C107H125Cl3F3IN18O7 and a molecular weight of 2065.55 g/mol. Its IUPAC name is bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide.

Molecular Properties

• Compound Name: bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide
• PubChem CID: 167545881
• Molecular Formula: C107H125Cl3F3IN18O7
• Molecular Weight: 2065.55 g/mol
• Exact Mass: 2062.80
• IUPAC Name: bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide
• SMILES: C.Cc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2c(Cl)cccc2c1.Cc1cc(-c2ncc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC45CCCN4CCC5)nc3c2F)c2c(Cl)cccc2c1.Cc1cc(-c2ncc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC45CCCN4CCC5)nc3c2F)c2c(Cl)cccc2c1.I.[H][H]
• InChI: InChI=1S/2C37H42ClFN6O3.C32H34ClFN6O.CH4.HI.H2/c2*1-22-16-23-8-5-9-28(38)29(23)26(17-22)31-30(39)32-27(18-40-31)33(42-34(41-32)47-21-37-12-6-14-44(37)15-7-13-37)43-19-24-10-11-25(20-43)45(24)35(46)48-36(2,3)4;1-19-13-20-5-2-6-25(33)26(20)23(14-19)28-27(34)29-24(15-35-28)30(39-16-21-7-8-22(17-39)36-21)38-31(37-29)41-18-32-9-3-11-40(32)12-4-10-32;;;/h2*5,8-9,16-18,24-25H,6-7,10-15,19-21H2,1-4H3;2,5-6,13-15,21-22,36H,3-4,7-12,16-18H2,1H3;1H4;2*1H
• InChIKey: SHJWRKFUNJVQRV-UHFFFAOYSA-N
• XLogP: 22.48
• TPSA: 234.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2065.55
LogP ≤ 5	22.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide?

The IUPAC name of bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide (CID 167545881) is bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide.

What is the SMILES notation for bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide?

The canonical SMILES for bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide is C.Cc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2c(Cl)cccc2c1.Cc1cc(-c2ncc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC45CCCN4CCC5)nc3c2F)c2c(Cl)cccc2c1.Cc1cc(-c2ncc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC45CCCN4CCC5)nc3c2F)c2c(Cl)cccc2c1.I.[H][H].

What is the InChIKey of bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide?

The InChIKey is SHJWRKFUNJVQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H42ClFN6O3.C32H34ClFN6O.CH4.HI.H2/c2*1-22-16-23-8-5-9-28(38)29(23)26(17-22)31-30(39)32-27(18-40-31)33(42-34(41-32)47-21-37-12-6-14-44(37)15-7-13-37)43-19-24-10-11-25(20-43)45(24)35(46)48-36(2,3)4;1-19-13-20-5-2-6-25(33)26(20)23(14-19)28-27(34)29-24(15-35-28)30(39-16-21-7-8-22(17-39)36-21)38-31(37-29)41-18-32-9-3-11-40(32)12-4-10-32;;;/h2*5,8-9,16-18,24-25H,6-7,10-15,19-21H2,1-4H3;2,5-6,13-15,21-22,36H,3-4,7-12,16-18H2,1H3;1H4;2*1H.

What are the key properties of bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide?

bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide has a molecular weight of 2065.55 g/mol, XLogP of 22.48, 15 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 3-[7-(8-chloro-3-methylnaphthalen-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);7-(8-chloro-3-methylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;methane;molecular hydrogen;hydroiodide is sourced from PubChem (CID 167545881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).