tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C55H73FN10O7 — CID 168999576

About tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168999576) has the molecular formula C55H73FN10O7 and a molecular weight of 1005.25 g/mol. Its IUPAC name is tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 168999576
• Molecular Formula: C55H73FN10O7
• Molecular Weight: 1005.25 g/mol
• Exact Mass: 1004.56
• IUPAC Name: tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCCN5CCN(CC6CN(c7cc(C(C(=O)N8CCCC8C)C(C)C)on7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C55H73FN10O7/c1-9-37-13-10-14-38-24-41(71-33-69-8)25-42(47(37)38)49-48(56)50-43(27-57-49)51(64-31-39-15-16-40(32-64)66(39)54(68)72-55(5,6)7)59-53(58-50)70-23-22-61-18-20-62(21-19-61)28-36-29-63(30-36)45-26-44(73-60-45)46(34(2)3)52(67)65-17-11-12-35(65)4/h10,13-14,24-27,34-36,39-40,46H,9,11-12,15-23,28-33H2,1-8H3
• InChIKey: UAXTUVQXZDCYBC-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 155.20 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.25
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 168999576) is tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCCN5CCN(CC6CN(c7cc(C(C(=O)N8CCCC8C)C(C)C)on7)C6)CC5)nc4c3F)c12.

What is the InChIKey of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is UAXTUVQXZDCYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H73FN10O7/c1-9-37-13-10-14-38-24-41(71-33-69-8)25-42(47(37)38)49-48(56)50-43(27-57-49)51(64-31-39-15-16-40(32-64)66(39)54(68)72-55(5,6)7)59-53(58-50)70-23-22-61-18-20-62(21-19-61)28-36-29-63(30-36)45-26-44(73-60-45)46(34(2)3)52(67)65-17-11-12-35(65)4/h10,13-14,24-27,34-36,39-40,46H,9,11-12,15-23,28-33H2,1-8H3.

What are the key properties of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1005.25 g/mol, XLogP of 7.99, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[2-[4-[[1-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperazin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168999576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).