ethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate

C35H32F3N3O5 — CID 136653035

IUPACethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-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-c1cccc(C(=O)NCCc2ccco2)c1)CCC3
InChIInChI=1S/C35H32F3N3O5/c1-2-45-34(44)29-26(15-12-21-10-13-24(14-11-21)35(36,37)38)40-31-27-9-4-18-41(27)33(43)30(31)28(29)22-6-3-7-23(20-22)32(42)39-17-16-25-8-5-19-46-25/h3,5-8,10-11,13-14,19-20,43H,2,4,9,12,15-18H2,1H3,(H,39,42)
InChIKeyAUERSZUSASDXFP-UHFFFAOYSA-N
MW631.65 g/mol
LogP6.90
Rot. Bonds10

About ethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate

ethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 136653035) has the molecular formula C35H32F3N3O5 and a molecular weight of 631.65 g/mol. Its IUPAC name is ethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID136653035
Molecular FormulaC35H32F3N3O5
Molecular Weight631.65 g/mol
Exact Mass631.23
IUPAC Nameethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-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-c1cccc(C(=O)NCCc2ccco2)c1)CCC3
InChIInChI=1S/C35H32F3N3O5/c1-2-45-34(44)29-26(15-12-21-10-13-24(14-11-21)35(36,37)38)40-31-27-9-4-18-41(27)33(43)30(31)28(29)22-6-3-7-23(20-22)32(42)39-17-16-25-8-5-19-46-25/h3,5-8,10-11,13-14,19-20,43H,2,4,9,12,15-18H2,1H3,(H,39,42)
InChIKeyAUERSZUSASDXFP-UHFFFAOYSA-N
XLogP6.90
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-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 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The IUPAC name of ethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate (CID 136653035) is ethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-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-c1cccc(C(=O)NCCc2ccco2)c1)CCC3.
What is the InChIKey of ethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is AUERSZUSASDXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N3O5/c1-2-45-34(44)29-26(15-12-21-10-13-24(14-11-21)35(36,37)38)40-31-27-9-4-18-41(27)33(43)30(31)28(29)22-6-3-7-23(20-22)32(42)39-17-16-25-8-5-19-46-25/h3,5-8,10-11,13-14,19-20,43H,2,4,9,12,15-18H2,1H3,(H,39,42).
What are the key properties of ethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate has a molecular weight of 631.65 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(furan-2-yl)ethylcarbamoyl]phenyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate is sourced from PubChem (CID 136653035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).