ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate

C36H33F3N4O4 — CID 136612120

IUPACethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1-c1ccc(C(=O)N[C@@H](C)c2ccncc2)cc1)CCC3
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/h6-7,9-14,16-19,21,45H,3-5,8,15,20H2,1-2H3,(H,41,44)/t21-/m0/s1
InChIKeyXOXGRFDJMIFHIR-NRFANRHFSA-N
MW642.68 g/mol
LogP7.22
Rot. Bonds9

About ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate

ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 136612120) has the molecular formula C36H33F3N4O4 and a molecular weight of 642.68 g/mol. Its IUPAC name is ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID136612120
Molecular FormulaC36H33F3N4O4
Molecular Weight642.68 g/mol
Exact Mass642.25
IUPAC Nameethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1-c1ccc(C(=O)N[C@@H](C)c2ccncc2)cc1)CCC3
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/h6-7,9-14,16-19,21,45H,3-5,8,15,20H2,1-2H3,(H,41,44)/t21-/m0/s1
InChIKeyXOXGRFDJMIFHIR-NRFANRHFSA-N
XLogP7.22
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate (CID 136612120) is ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate is CCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1-c1ccc(C(=O)N[C@@H](C)c2ccncc2)cc1)CCC3.
What is the InChIKey of ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is XOXGRFDJMIFHIR-NRFANRHFSA-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/h6-7,9-14,16-19,21,45H,3-5,8,15,20H2,1-2H3,(H,41,44)/t21-/m0/s1.
What are the key properties of ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate has a molecular weight of 642.68 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate is sourced from PubChem (CID 136612120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).