ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate

C35H34F3N5O4 — CID 86598171

IUPACethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c(c1-c1ccc(C(=O)NCCCn3ccnc3)cc1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C35H34F3N5O4/c1-2-47-34(46)29-26(15-8-22-6-13-25(14-7-22)35(36,37)38)41-31-27-5-3-19-43(27)33(45)30(31)28(29)23-9-11-24(12-10-23)32(44)40-16-4-18-42-20-17-39-21-42/h6-7,9-14,17,20-21,27H,2-5,8,15-16,18-19H2,1H3,(H,40,44)/t27-/m0/s1
InChIKeyHZFRPVWTZTUIJD-MHZLTWQESA-N
MW645.68 g/mol
LogP6.04
Rot. Bonds11

About ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate

ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 86598171) has the molecular formula C35H34F3N5O4 and a molecular weight of 645.68 g/mol. Its IUPAC name is ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID86598171
Molecular FormulaC35H34F3N5O4
Molecular Weight645.68 g/mol
Exact Mass645.26
IUPAC Nameethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c(c1-c1ccc(C(=O)NCCCn3ccnc3)cc1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C35H34F3N5O4/c1-2-47-34(46)29-26(15-8-22-6-13-25(14-7-22)35(36,37)38)41-31-27-5-3-19-43(27)33(45)30(31)28(29)23-9-11-24(12-10-23)32(44)40-16-4-18-42-20-17-39-21-42/h6-7,9-14,17,20-21,27H,2-5,8,15-16,18-19H2,1H3,(H,40,44)/t27-/m0/s1
InChIKeyHZFRPVWTZTUIJD-MHZLTWQESA-N
XLogP6.04
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate with MolForge

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Related Compounds

Ethyl (9aS)-5-oxo-4-[4-({[(1S)-1-(4-pyridinyl)ethyl]amino}carbonyl)phenyl]-2-{2-[4-(trifluoromethyl)phenyl]ethyl}-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 44532691
6-(1-((5-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)methyl)-1H-imidazol-4-yl)isoindolin-1-one
CID 162722169
ethyl 4-(3-(2-fluorobenzyl)-1,7-dimethyl-2,4-dioxo-3,4-dihydro-1H-imidazo[2,1-f]purin-8(2H)-yl)benzoate
CID 16623593
ethyl (9aS)-4-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
CID 10290134
[2-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate
CID 69298019
(9aS)-4-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69516146
(9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69742389
Methyl 4-(3-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-fluorophenylcarbamoyl)imidazo[1,2-a]pyridin-7-yl)-2-fluorobenzoate
CID 71283568
Ethyl (9aS)-5-oxo-4-[4-({[(1R)-1-(4-pyridinyl)ethyl]amino}carbonyl)phenyl]-2-{2-[4-(trifluoromethyl)phenyl]ethyl}-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 86598163
Ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-({[(1S)-1-(4-pyridinyl)ethyl]amino}carbonyl)phenyl]-5-oxo-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 86598177
Ethyl (9aS)-4-{4-[(anilinocarbonyl)amino]phenyl}-5-oxo-2-{2-[4-(trifluoromethyl)phenyl]ethyl}-7,8,9,9a-tetrahydro-5H-pyrido[2,3-alpha]pyrrolizine-3-carboxylate
CID 131726299
ethyl 5-hydroxy-4-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 136619860

Frequently Asked Questions

What is the IUPAC name of ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The IUPAC name of ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (CID 86598171) is ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate is CCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c(c1-c1ccc(C(=O)NCCCn3ccnc3)cc1)C(=O)N1CCC[C@@H]21.
What is the InChIKey of ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is HZFRPVWTZTUIJD-MHZLTWQESA-N. The full InChI is InChI=1S/C35H34F3N5O4/c1-2-47-34(46)29-26(15-8-22-6-13-25(14-7-22)35(36,37)38)41-31-27-5-3-19-43(27)33(45)30(31)28(29)23-9-11-24(12-10-23)32(44)40-16-4-18-42-20-17-39-21-42/h6-7,9-14,17,20-21,27H,2-5,8,15-16,18-19H2,1H3,(H,40,44)/t27-/m0/s1.
What are the key properties of ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate has a molecular weight of 645.68 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9aS)-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate is sourced from PubChem (CID 86598171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).