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

C35H32FN3O4S — CID 10240118

IUPACethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]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-c1ccc(C(=O)N[C@@H]3CCc4ccccc43)s1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C35H32FN3O4S/c1-2-43-35(42)29-25(15-11-20-9-13-22(36)14-10-20)37-32-26-8-5-19-39(26)34(41)31(32)30(29)27-17-18-28(44-27)33(40)38-24-16-12-21-6-3-4-7-23(21)24/h3-4,6-7,9-10,13-14,17-18,24,26H,2,5,8,11-12,15-16,19H2,1H3,(H,38,40)/t24-,26+/m1/s1
InChIKeyMQXVNRBHVGTSRF-RSXGOPAZSA-N
MW609.72 g/mol
LogP6.62
Rot. Bonds8

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

ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 10240118) has the molecular formula C35H32FN3O4S and a molecular weight of 609.72 g/mol. Its IUPAC name is ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]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-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID10240118
Molecular FormulaC35H32FN3O4S
Molecular Weight609.72 g/mol
Exact Mass609.21
IUPAC Nameethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]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-c1ccc(C(=O)N[C@@H]3CCc4ccccc43)s1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C35H32FN3O4S/c1-2-43-35(42)29-25(15-11-20-9-13-22(36)14-10-20)37-32-26-8-5-19-39(26)34(41)31(32)30(29)27-17-18-28(44-27)33(40)38-24-16-12-21-6-3-4-7-23(21)24/h3-4,6-7,9-10,13-14,17-18,24,26H,2,5,8,11-12,15-16,19H2,1H3,(H,38,40)/t24-,26+/m1/s1
InChIKeyMQXVNRBHVGTSRF-RSXGOPAZSA-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-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]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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Related Compounds

Ethyl(9aS)-4-(4-{[(3,4-difluorobenzyl)amino]carbonyl}-2-thienyl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 9830505
Ethyl (9aS)-4-(5-{[(1R)-2,3-dihydro-1H-inden-1-ylamino]carbonyl}-1,3-thiazol-2-yl)-2-(4-fluorobenzyl)-5-oxo-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 10196831
Ethyl(9aS)-4-{4-[(2,3-dihydro-1H-inden-1-ylamino)carbonyl]-2-thieny}-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 10196902
ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 11664418
(9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 18441878
(9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-7-ethyl-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69515910
5-{(9aS)-3-(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizin-4-yl}-3-thiophenecarboxylic acid
CID 69516209
(9aS)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69516372
(9aS)-4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)thiophen-2-yl]-7-ethyl-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69516541
(9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69516611
(9aS)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-7-ethyl-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69516662
5-{(9aS)-3-(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizin-4-yl}-2-thiophenecarboxylic acid
CID 69516692

Frequently Asked Questions

What is the IUPAC name of ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]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-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (CID 10240118) is ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]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-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]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-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]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-c1ccc(C(=O)N[C@@H]3CCc4ccccc43)s1)C(=O)N1CCC[C@@H]21.
What is the InChIKey of ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is MQXVNRBHVGTSRF-RSXGOPAZSA-N. The full InChI is InChI=1S/C35H32FN3O4S/c1-2-43-35(42)29-25(15-11-20-9-13-22(36)14-10-20)37-32-26-8-5-19-39(26)34(41)31(32)30(29)27-17-18-28(44-27)33(40)38-24-16-12-21-6-3-4-7-23(21)24/h3-4,6-7,9-10,13-14,17-18,24,26H,2,5,8,11-12,15-16,19H2,1H3,(H,38,40)/t24-,26+/m1/s1.
What are the key properties of ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]thiophen-2-yl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]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-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]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 10240118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).