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

C34H32F3N5O4 — CID 10290134

IUPACethyl (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
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c(c1-c1ccc(C(=O)NCCc3cnc[nH]3)cc1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C34H32F3N5O4/c1-2-46-33(45)28-25(14-7-20-5-12-23(13-6-20)34(35,36)37)41-30-26-4-3-17-42(26)32(44)29(30)27(28)21-8-10-22(11-9-21)31(43)39-16-15-24-18-38-19-40-24/h5-6,8-13,18-19,26H,2-4,7,14-17H2,1H3,(H,38,40)(H,39,43)/t26-/m0/s1
InChIKeyLZMJODUIPXXSQB-SANMLTNESA-N
MW631.66 g/mol
LogP5.72
Rot. Bonds10

About 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

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 (PubChem CID 10290134) has the molecular formula C34H32F3N5O4 and a molecular weight of 631.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID10290134
Molecular FormulaC34H32F3N5O4
Molecular Weight631.66 g/mol
Exact Mass631.24
IUPAC Nameethyl (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
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c(c1-c1ccc(C(=O)NCCc3cnc[nH]3)cc1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C34H32F3N5O4/c1-2-46-33(45)28-25(14-7-20-5-12-23(13-6-20)34(35,36)37)41-30-26-4-3-17-42(26)32(44)29(30)27(28)21-8-10-22(11-9-21)31(43)39-16-15-24-18-38-19-40-24/h5-6,8-13,18-19,26H,2-4,7,14-17H2,1H3,(H,38,40)(H,39,43)/t26-/m0/s1
InChIKeyLZMJODUIPXXSQB-SANMLTNESA-N
XLogP5.72
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
(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
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)-4-[4-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)phenyl]-5-oxo-2-{2-[4-(trifluoromethyl)phenyl]ethyl}-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 86598171
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
methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate
CID 91523385
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
ethyl 5-hydroxy-4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 136646945
methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634385
methyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634546

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c(c1-c1ccc(C(=O)NCCc3cnc[nH]3)cc1)C(=O)N1CCC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is LZMJODUIPXXSQB-SANMLTNESA-N. The full InChI is InChI=1S/C34H32F3N5O4/c1-2-46-33(45)28-25(14-7-20-5-12-23(13-6-20)34(35,36)37)41-30-26-4-3-17-42(26)32(44)29(30)27(28)21-8-10-22(11-9-21)31(43)39-16-15-24-18-38-19-40-24/h5-6,8-13,18-19,26H,2-4,7,14-17H2,1H3,(H,38,40)(H,39,43)/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 631.66 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10290134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).