1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C56H63FN12O5 — CID 168999937

About 1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168999937) has the molecular formula C56H63FN12O5 and a molecular weight of 1003.20 g/mol. Its IUPAC name is 1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 168999937
• Molecular Formula: C56H63FN12O5
• Molecular Weight: 1003.20 g/mol
• Exact Mass: 1002.50
• IUPAC Name: 1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC6(CC5)CN(c5cc(CC(=O)N7CCCC7C(=O)NC(C)c7ccc(-c8ccnn8C)cc7)on5)C6)nc4c3F)c12
• InChI: InChI=1S/C56H63FN12O5/c1-4-35-7-5-8-38-25-41(70)26-43(49(35)38)51-50(57)52-44(29-58-51)53(67-30-39-14-15-40(31-67)61-39)63-55(62-52)73-24-23-66-21-17-56(18-22-66)32-68(33-56)47-27-42(74-64-47)28-48(71)69-20-6-9-46(69)54(72)60-34(2)36-10-12-37(13-11-36)45-16-19-59-65(45)3/h5,7-8,10-13,16,19,25-27,29,34,39-40,46,61,70H,4,6,9,14-15,17-18,20-24,28,30-33H2,1-3H3,(H,60,72)
• InChIKey: SMHJCMLDDUJZAU-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 183.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.20
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168999937) is 1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC6(CC5)CN(c5cc(CC(=O)N7CCCC7C(=O)NC(C)c7ccc(-c8ccnn8C)cc7)on5)C6)nc4c3F)c12.

What is the InChIKey of 1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SMHJCMLDDUJZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63FN12O5/c1-4-35-7-5-8-38-25-41(70)26-43(49(35)38)51-50(57)52-44(29-58-51)53(67-30-39-14-15-40(31-67)61-39)63-55(62-52)73-24-23-66-21-17-56(18-22-66)32-68(33-56)47-27-42(74-64-47)28-48(71)69-20-6-9-46(69)54(72)60-34(2)36-10-12-37(13-11-36)45-16-19-59-65(45)3/h5,7-8,10-13,16,19,25-27,29,34,39-40,46,61,70H,4,6,9,14-15,17-18,20-24,28,30-33H2,1-3H3,(H,60,72).

What are the key properties of 1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1003.20 g/mol, XLogP of 6.97, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[7-[2-[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]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168999937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).