ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate

C35H32FN3O4S — CID 10196902

IUPACethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(c1-c1cc(C(=O)NC3CCc4ccccc43)cs1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C35H32FN3O4S/c1-2-43-35(42)29-26(15-11-20-9-13-23(36)14-10-20)37-32-27-8-5-17-39(27)34(41)31(32)30(29)28-18-22(19-44-28)33(40)38-25-16-12-21-6-3-4-7-24(21)25/h3-4,6-7,9-10,13-14,18-19,25,27H,2,5,8,11-12,15-17H2,1H3,(H,38,40)/t25?,27-/m0/s1
InChIKeyABOYRYUGADKNCS-GPNIZQGCSA-N
MW609.72 g/mol
LogP6.62
Rot. Bonds8

About ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate

ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 10196902) has the molecular formula C35H32FN3O4S and a molecular weight of 609.72 g/mol. Its IUPAC name is ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID10196902
Molecular FormulaC35H32FN3O4S
Molecular Weight609.72 g/mol
Exact Mass609.21
IUPAC Nameethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(c1-c1cc(C(=O)NC3CCc4ccccc43)cs1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C35H32FN3O4S/c1-2-43-35(42)29-26(15-11-20-9-13-23(36)14-10-20)37-32-27-8-5-17-39(27)34(41)31(32)30(29)28-18-22(19-44-28)33(40)38-25-16-12-21-6-3-4-7-24(21)25/h3-4,6-7,9-10,13-14,18-19,25,27H,2,5,8,11-12,15-17H2,1H3,(H,38,40)/t25?,27-/m0/s1
InChIKeyABOYRYUGADKNCS-GPNIZQGCSA-N
XLogP6.62
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The IUPAC name of ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (CID 10196902) is ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate is CCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(c1-c1cc(C(=O)NC3CCc4ccccc43)cs1)C(=O)N1CCC[C@@H]21.
What is the InChIKey of ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is ABOYRYUGADKNCS-GPNIZQGCSA-N. The full InChI is InChI=1S/C35H32FN3O4S/c1-2-43-35(42)29-26(15-11-20-9-13-23(36)14-10-20)37-32-27-8-5-17-39(27)34(41)31(32)30(29)28-18-22(19-44-28)33(40)38-25-16-12-21-6-3-4-7-24(21)25/h3-4,6-7,9-10,13-14,18-19,25,27H,2,5,8,11-12,15-17H2,1H3,(H,38,40)/t25?,27-/m0/s1.
What are the key properties of ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate has a molecular weight of 609.72 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate is sourced from PubChem (CID 10196902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).