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

C34H32F3N5O4 — CID 136619860

About 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

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 (PubChem CID 136619860) has the molecular formula C34H32F3N5O4 and a molecular weight of 631.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 136619860
• Molecular Formula: C34H32F3N5O4
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.24
• IUPAC Name: 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
• SMILES: CCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1-c1ccc(C(=O)NCCc2cnc[nH]2)cc1)CCC3
• InChI: 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/h5-6,8-13,18-19,44H,2-4,7,14-17H2,1H3,(H,38,40)(H,39,43)
• InChIKey: NUJZHIAFDXBXSM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 122.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.66
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1-c1ccc(C(=O)NCCc2cnc[nH]2)cc1)CCC3.

What is the InChIKey of 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?

The InChIKey is NUJZHIAFDXBXSM-UHFFFAOYSA-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/h5-6,8-13,18-19,44H,2-4,7,14-17H2,1H3,(H,38,40)(H,39,43).

What are the key properties of 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?

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 has a molecular weight of 631.66 g/mol, XLogP of 6.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 136619860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).