5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide

C36H32FN5O4S — CID 176636158

About 5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide

5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide (PubChem CID 176636158) has the molecular formula C36H32FN5O4S and a molecular weight of 649.75 g/mol. Its IUPAC name is 5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
• PubChem CID: 176636158
• Molecular Formula: C36H32FN5O4S
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.22
• IUPAC Name: 5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
• SMILES: CO[C@@H]1C[C@@H](NC(=O)c2ccc(-c3c4c(nc(CCc5ccc(F)cc5)c3-c3nnc(C)o3)[C@H]3CCCN3C4=O)s2)c2ccccc21
• InChI: InChI=1S/C36H32FN5O4S/c1-19-40-41-35(46-19)30-24(14-11-20-9-12-21(37)13-10-20)38-33-26-8-5-17-42(26)36(44)32(33)31(30)28-15-16-29(47-28)34(43)39-25-18-27(45-2)23-7-4-3-6-22(23)25/h3-4,6-7,9-10,12-13,15-16,25-27H,5,8,11,14,17-18H2,1-2H3,(H,39,43)/t25-,26-,27-/m1/s1
• InChIKey: VRSZEOWOMOJWEE-ZONZVBGPSA-N
• XLogP: 6.95
• TPSA: 110.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide (CID 176636158) is 5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide is CO[C@@H]1C[C@@H](NC(=O)c2ccc(-c3c4c(nc(CCc5ccc(F)cc5)c3-c3nnc(C)o3)[C@H]3CCCN3C4=O)s2)c2ccccc21.

What is the InChIKey of 5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?

The InChIKey is VRSZEOWOMOJWEE-ZONZVBGPSA-N. The full InChI is InChI=1S/C36H32FN5O4S/c1-19-40-41-35(46-19)30-24(14-11-20-9-12-21(37)13-10-20)38-33-26-8-5-17-42(26)36(44)32(33)31(30)28-15-16-29(47-28)34(43)39-25-18-27(45-2)23-7-4-3-6-22(23)25/h3-4,6-7,9-10,12-13,15-16,25-27H,5,8,11,14,17-18H2,1-2H3,(H,39,43)/t25-,26-,27-/m1/s1.

What are the key properties of 5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?

5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide has a molecular weight of 649.75 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 176636158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).