1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane

C65H81FN12O4S — CID 169000668

About 1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane

1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane (PubChem CID 169000668) has the molecular formula C65H81FN12O4S and a molecular weight of 1145.51 g/mol. Its IUPAC name is 1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane.

Molecular Properties

• Compound Name: 1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane
• PubChem CID: 169000668
• Molecular Formula: C65H81FN12O4S
• Molecular Weight: 1145.51 g/mol
• Exact Mass: 1144.62
• IUPAC Name: 1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane
• SMILES: CCC.CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(N5CCC(CN6CCC(CC7CN(c8cc(CC(=O)N9CCCC9C(=O)NC(C)c9ccc(-c%10scnc%10C)cc9)on8)C7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C62H73FN12O4S.C3H8/c1-4-42-7-5-8-45-26-48(76)27-50(55(42)45)57-56(63)58-51(30-64-57)60(74-34-46-14-15-47(35-74)67-46)69-62(68-58)72-23-18-40(19-24-72)31-71-21-16-39(17-22-71)25-41-32-73(33-41)53-28-49(79-70-53)29-54(77)75-20-6-9-52(75)61(78)66-37(2)43-10-12-44(13-11-43)59-38(3)65-36-80-59;1-3-2/h5,7-8,10-13,26-28,30,36-37,39-41,46-47,52,67,76H,4,6,9,14-25,29,31-35H2,1-3H3,(H,66,78);3H2,1-2H3
• InChIKey: MIRRFLFYNRVOAB-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 172.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.51
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane?

The IUPAC name of 1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane (CID 169000668) is 1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane.

What is the SMILES notation for 1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane?

The canonical SMILES for 1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane is CCC.CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(N5CCC(CN6CCC(CC7CN(c8cc(CC(=O)N9CCCC9C(=O)NC(C)c9ccc(-c%10scnc%10C)cc9)on8)C7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane?

The InChIKey is MIRRFLFYNRVOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H73FN12O4S.C3H8/c1-4-42-7-5-8-45-26-48(76)27-50(55(42)45)57-56(63)58-51(30-64-57)60(74-34-46-14-15-47(35-74)67-46)69-62(68-58)72-23-18-40(19-24-72)31-71-21-16-39(17-22-71)25-41-32-73(33-41)53-28-49(79-70-53)29-54(77)75-20-6-9-52(75)61(78)66-37(2)43-10-12-44(13-11-43)59-38(3)65-36-80-59;1-3-2/h5,7-8,10-13,26-28,30,36-37,39-41,46-47,52,67,76H,4,6,9,14-25,29,31-35H2,1-3H3,(H,66,78);3H2,1-2H3.

What are the key properties of 1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane?

1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane has a molecular weight of 1145.51 g/mol, XLogP of 10.89, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[3-[[1-[[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane is sourced from PubChem (CID 169000668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).