5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide

C36H32FN5O4S — CID 176635989

IUPAC5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide
SMILESCOc1cccc2c1CCC2NC(=O)c1ccc(-c2c3c(nc(CCc4ccc(F)cc4)c2-c2nnc(C)o2)C2CCCN2C3=O)s1
InChIInChI=1S/C36H32FN5O4S/c1-19-40-41-35(46-19)30-25(14-10-20-8-11-21(37)12-9-20)38-33-26-6-4-18-42(26)36(44)32(33)31(30)28-16-17-29(47-28)34(43)39-24-15-13-23-22(24)5-3-7-27(23)45-2/h3,5,7-9,11-12,16-17,24,26H,4,6,10,13-15,18H2,1-2H3,(H,39,43)
InChIKeyDHGGZXUTVIVHAC-UHFFFAOYSA-N
MW649.75 g/mol
LogP6.81
Rot. Bonds8

About 5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide

5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide (PubChem CID 176635989) has the molecular formula C36H32FN5O4S and a molecular weight of 649.75 g/mol. Its IUPAC name is 5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide
PubChem CID176635989
Molecular FormulaC36H32FN5O4S
Molecular Weight649.75 g/mol
Exact Mass649.22
IUPAC Name5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide
SMILESCOc1cccc2c1CCC2NC(=O)c1ccc(-c2c3c(nc(CCc4ccc(F)cc4)c2-c2nnc(C)o2)C2CCCN2C3=O)s1
InChIInChI=1S/C36H32FN5O4S/c1-19-40-41-35(46-19)30-25(14-10-20-8-11-21(37)12-9-20)38-33-26-6-4-18-42(26)36(44)32(33)31(30)28-16-17-29(47-28)34(43)39-24-15-13-23-22(24)5-3-7-27(23)45-2/h3,5,7-9,11-12,16-17,24,26H,4,6,10,13-15,18H2,1-2H3,(H,39,43)
InChIKeyDHGGZXUTVIVHAC-UHFFFAOYSA-N
XLogP6.81
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide?
The IUPAC name of 5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide (CID 176635989) is 5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide is COc1cccc2c1CCC2NC(=O)c1ccc(-c2c3c(nc(CCc4ccc(F)cc4)c2-c2nnc(C)o2)C2CCCN2C3=O)s1.
What is the InChIKey of 5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide?
The InChIKey is DHGGZXUTVIVHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O4S/c1-19-40-41-35(46-19)30-25(14-10-20-8-11-21(37)12-9-20)38-33-26-6-4-18-42(26)36(44)32(33)31(30)28-16-17-29(47-28)34(43)39-24-15-13-23-22(24)5-3-7-27(23)45-2/h3,5,7-9,11-12,16-17,24,26H,4,6,10,13-15,18H2,1-2H3,(H,39,43).
What are the key properties of 5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide?
5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide has a molecular weight of 649.75 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 176635989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).