1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C62H78FN11O6S — CID 172875662

About 1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 172875662) has the molecular formula C62H78FN11O6S and a molecular weight of 1124.44 g/mol. Its IUPAC name is 1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 172875662
• Molecular Formula: C62H78FN11O6S
• Molecular Weight: 1124.44 g/mol
• Exact Mass: 1123.58
• IUPAC Name: 1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5CCCN5CC5CCN(CCC(=O)NC(C(=O)N6CC(O)CC6C(=O)NC(C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)nc4c3F)c12
• InChI: InChI=1S/C62H78FN11O6S/c1-7-39-10-8-11-42-26-46(75)27-48(52(39)42)54-53(63)55-49(29-64-54)58(73-31-43-17-18-44(32-73)67-43)70-61(69-55)80-34-45-12-9-22-72(45)30-38-19-23-71(24-20-38)25-21-51(77)68-57(62(4,5)6)60(79)74-33-47(76)28-50(74)59(78)66-36(2)40-13-15-41(16-14-40)56-37(3)65-35-81-56/h8,10-11,13-16,26-27,29,35-36,38,43-45,47,50,57,67,75-76H,7,9,12,17-25,28,30-34H2,1-6H3,(H,66,78)(H,68,77)
• InChIKey: YGJXZASEOLBDEU-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 201.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.44
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 172875662) is 1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5CCCN5CC5CCN(CCC(=O)NC(C(=O)N6CC(O)CC6C(=O)NC(C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)nc4c3F)c12.

What is the InChIKey of 1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is YGJXZASEOLBDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H78FN11O6S/c1-7-39-10-8-11-42-26-46(75)27-48(52(39)42)54-53(63)55-49(29-64-54)58(73-31-43-17-18-44(32-73)67-43)70-61(69-55)80-34-45-12-9-22-72(45)30-38-19-23-71(24-20-38)25-21-51(77)68-57(62(4,5)6)60(79)74-33-47(76)28-50(74)59(78)66-36(2)40-13-15-41(16-14-40)56-37(3)65-35-81-56/h8,10-11,13-16,26-27,29,35-36,38,43-45,47,50,57,67,75-76H,7,9,12,17-25,28,30-34H2,1-6H3,(H,66,78)(H,68,77).

What are the key properties of 1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1124.44 g/mol, XLogP of 7.94, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-[[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]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172875662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).