2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane

C61H76FN11O6S — CID 169000186

About 2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane

2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane (PubChem CID 169000186) has the molecular formula C61H76FN11O6S and a molecular weight of 1110.41 g/mol. Its IUPAC name is 2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane.

Molecular Properties

• Compound Name: 2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane
• PubChem CID: 169000186
• Molecular Formula: C61H76FN11O6S
• Molecular Weight: 1110.41 g/mol
• Exact Mass: 1109.57
• IUPAC Name: 2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane
• SMILES: CCC.CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(OC6CN(c7cc(CC(=O)N8CCCC8C)on7)C6)CC5)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC=O)cc1
• InChI: InChI=1S/C45H54FN9O5.C13H14N2OS.C3H8/c1-3-28-7-4-8-29-18-32(56)19-36(40(28)29)42-41(46)43-37(22-47-42)44(54-23-30-9-10-31(24-54)48-30)50-45(49-43)58-17-16-52-14-11-33(12-15-52)59-35-25-53(26-35)38-20-34(60-51-38)21-39(57)55-13-5-6-27(55)2;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;1-3-2/h4,7-8,18-20,22,27,30-31,33,35,48,56H,3,5-6,9-17,21,23-26H2,1-2H3;3-9H,1-2H3,(H,14,16);3H2,1-2H3
• InChIKey: KLHBXMXOUWZKIO-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 187.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.41
LogP ≤ 5	9.82
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 2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane?

The IUPAC name of 2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane (CID 169000186) is 2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane.

What is the SMILES notation for 2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane?

The canonical SMILES for 2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane is CCC.CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(OC6CN(c7cc(CC(=O)N8CCCC8C)on7)C6)CC5)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC=O)cc1.

What is the InChIKey of 2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane?

The InChIKey is KLHBXMXOUWZKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54FN9O5.C13H14N2OS.C3H8/c1-3-28-7-4-8-29-18-32(56)19-36(40(28)29)42-41(46)43-37(22-47-42)44(54-23-30-9-10-31(24-54)48-30)50-45(49-43)58-17-16-52-14-11-33(12-15-52)59-35-25-53(26-35)38-20-34(60-51-38)21-39(57)55-13-5-6-27(55)2;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;1-3-2/h4,7-8,18-20,22,27,30-31,33,35,48,56H,3,5-6,9-17,21,23-26H2,1-2H3;3-9H,1-2H3,(H,14,16);3H2,1-2H3.

What are the key properties of 2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane?

2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane has a molecular weight of 1110.41 g/mol, XLogP of 9.82, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[1-[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]piperidin-4-yl]oxyazetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propane is sourced from PubChem (CID 169000186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).