ethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate

C36H33F3N4O4 — CID 86598163

IUPACethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-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)N[C@H](C)c3ccncc3)cc1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C36H33F3N4O4/c1-3-47-35(46)30-27(15-8-22-6-13-26(14-7-22)36(37,38)39)42-32-28-5-4-20-43(28)34(45)31(32)29(30)24-9-11-25(12-10-24)33(44)41-21(2)23-16-18-40-19-17-23/h6-7,9-14,16-19,21,28H,3-5,8,15,20H2,1-2H3,(H,41,44)/t21-,28+/m1/s1
InChIKeyBYAZORGAXPQYJT-PIKZIKFNSA-N
MW642.68 g/mol
LogP6.91
Rot. Bonds9

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

ethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 86598163) has the molecular formula C36H33F3N4O4 and a molecular weight of 642.68 g/mol. Its IUPAC name is ethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID86598163
Molecular FormulaC36H33F3N4O4
Molecular Weight642.68 g/mol
Exact Mass642.25
IUPAC Nameethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-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)N[C@H](C)c3ccncc3)cc1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C36H33F3N4O4/c1-3-47-35(46)30-27(15-8-22-6-13-26(14-7-22)36(37,38)39)42-32-28-5-4-20-43(28)34(45)31(32)29(30)24-9-11-25(12-10-24)33(44)41-21(2)23-16-18-40-19-17-23/h6-7,9-14,16-19,21,28H,3-5,8,15,20H2,1-2H3,(H,41,44)/t21-,28+/m1/s1
InChIKeyBYAZORGAXPQYJT-PIKZIKFNSA-N
XLogP6.91
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-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-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)pyridin-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 89733859
8-N-[(1R)-1-phenylpropyl]-6-N-[(1R)-1-[5-(trifluoromethyl)pyridin-3-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 89733886
Methyl (S)-4-((7-isopropyl-6-(4-(trifluoromethyl)benzyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamido)methyl)benzoate
CID 118274896
6-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylic acid
CID 118282432
ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 127033249
methyl 6-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate
CID 118282431
Ethyl 7-(2-pyridylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate
CID 71597379
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
methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate
CID 11388826
Ethyl 2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 11585061
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

Frequently Asked Questions

What is the IUPAC name of ethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The IUPAC name of ethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (CID 86598163) is ethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-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)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-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)N[C@H](C)c3ccncc3)cc1)C(=O)N1CCC[C@@H]21.
What is the InChIKey of ethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is BYAZORGAXPQYJT-PIKZIKFNSA-N. The full InChI is InChI=1S/C36H33F3N4O4/c1-3-47-35(46)30-27(15-8-22-6-13-26(14-7-22)36(37,38)39)42-32-28-5-4-20-43(28)34(45)31(32)29(30)24-9-11-25(12-10-24)33(44)41-21(2)23-16-18-40-19-17-23/h6-7,9-14,16-19,21,28H,3-5,8,15,20H2,1-2H3,(H,41,44)/t21-,28+/m1/s1.
What are the key properties of ethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate has a molecular weight of 642.68 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate is sourced from PubChem (CID 86598163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).