4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C64H79FN12O4S — CID 169000614

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 169000614) has the molecular formula C64H79FN12O4S and a molecular weight of 1131.48 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 169000614
• Molecular Formula: C64H79FN12O4S
• Molecular Weight: 1131.48 g/mol
• Exact Mass: 1130.61
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(N5CC(CN6CCC(CC7CN(c8cc(C(C)C(C)C)on8)C7)CC6)C5)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C=O)cc1
• InChI: InChI=1S/C46H58FN9O2.C18H21N3O2S/c1-5-32-7-6-8-33-16-36(57)17-37(41(32)33)43-42(47)44-38(19-48-43)45(55-25-34-9-10-35(26-55)49-34)51-46(50-44)56-23-31(24-56)20-53-13-11-29(12-14-53)15-30-21-54(22-30)40-18-39(58-52-40)28(4)27(2)3;1-12(20-18(23)16-4-3-9-21(16)11-22)14-5-7-15(8-6-14)17-13(2)19-10-24-17/h6-8,16-19,27-31,34-35,49,57H,5,9-15,20-26H2,1-4H3;5-8,10-12,16H,3-4,9H2,1-2H3,(H,20,23)
• InChIKey: VXVVFNARCOHTRX-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 172.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.48
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 169000614) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(N5CC(CN6CCC(CC7CN(c8cc(C(C)C(C)C)on8)C7)CC6)C5)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C=O)cc1.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is VXVVFNARCOHTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58FN9O2.C18H21N3O2S/c1-5-32-7-6-8-33-16-36(57)17-37(41(32)33)43-42(47)44-38(19-48-43)45(55-25-34-9-10-35(26-55)49-34)51-46(50-44)56-23-31(24-56)20-53-13-11-29(12-14-53)15-30-21-54(22-30)40-18-39(58-52-40)28(4)27(2)3;1-12(20-18(23)16-4-3-9-21(16)11-22)14-5-7-15(8-6-14)17-13(2)19-10-24-17/h6-8,16-19,27-31,34-35,49,57H,5,9-15,20-26H2,1-4H3;5-8,10-12,16H,3-4,9H2,1-2H3,(H,20,23).

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1131.48 g/mol, XLogP of 10.53, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169000614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).