[(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C63H76FN11O7S — CID 169000407

About [(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

[(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 169000407) has the molecular formula C63H76FN11O7S and a molecular weight of 1150.44 g/mol. Its IUPAC name is [(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: [(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 169000407
• Molecular Formula: C63H76FN11O7S
• Molecular Weight: 1150.44 g/mol
• Exact Mass: 1149.56
• IUPAC Name: [(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;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(OCC56CCCN5[C@@H](COC(=O)N(C)Cc5cc(C(C)C(C)C)on5)CC6)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C=O)cc1
• InChI: InChI=1S/C45H55FN8O5.C18H21N3O2S/c1-6-28-9-7-10-29-17-34(55)19-35(38(28)29)40-39(46)41-36(20-47-40)42(53-22-30-11-12-31(23-53)48-30)50-43(49-41)58-25-45-14-8-16-54(45)33(13-15-45)24-57-44(56)52(5)21-32-18-37(59-51-32)27(4)26(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/h7,9-10,17-20,26-27,30-31,33,48,55H,6,8,11-16,21-25H2,1-5H3;5-8,10-12,16H,3-4,9H2,1-2H3,(H,20,23)/t27?,30?,31?,33-,45?;/m1./s1
• InChIKey: KOLNGGUCMHFZTN-PDAZFEOWSA-N
• XLogP: 10.50
• TPSA: 204.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.44
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of [(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 169000407) is [(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for [(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for [(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;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(OCC56CCCN5[C@@H](COC(=O)N(C)Cc5cc(C(C)C(C)C)on5)CC6)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C=O)cc1.

What is the InChIKey of [(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is KOLNGGUCMHFZTN-PDAZFEOWSA-N. The full InChI is InChI=1S/C45H55FN8O5.C18H21N3O2S/c1-6-28-9-7-10-29-17-34(55)19-35(38(28)29)40-39(46)41-36(20-47-40)42(53-22-30-11-12-31(23-53)48-30)50-43(49-41)58-25-45-14-8-16-54(45)33(13-15-45)24-57-44(56)52(5)21-32-18-37(59-51-32)27(4)26(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/h7,9-10,17-20,26-27,30-31,33,48,55H,6,8,11-16,21-25H2,1-5H3;5-8,10-12,16H,3-4,9H2,1-2H3,(H,20,23)/t27?,30?,31?,33-,45?;/m1./s1.

What are the key properties of [(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

[(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1150.44 g/mol, XLogP of 10.50, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-8-[[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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-[[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]methyl]carbamate;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169000407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).