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

C35H34F3N5O4 — CID 136646945

About 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

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 (PubChem CID 136646945) has the molecular formula C35H34F3N5O4 and a molecular weight of 645.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 136646945
• Molecular Formula: C35H34F3N5O4
• Molecular Weight: 645.68 g/mol
• Exact Mass: 645.26
• IUPAC Name: 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
• SMILES: CCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1-c1ccc(C(=O)NCCCn2ccnc2)cc1)CCC3
• InChI: InChI=1S/C35H34F3N5O4/c1-2-47-34(46)29-26(15-8-22-6-13-25(14-7-22)35(36,37)38)41-31-27-5-3-19-43(27)33(45)30(31)28(29)23-9-11-24(12-10-23)32(44)40-16-4-18-42-20-17-39-21-42/h6-7,9-14,17,20-21,45H,2-5,8,15-16,18-19H2,1H3,(H,40,44)
• InChIKey: SCOYTWVUXNKAEW-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 111.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1-c1ccc(C(=O)NCCCn2ccnc2)cc1)CCC3.

What is the InChIKey of 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?

The InChIKey is SCOYTWVUXNKAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O4/c1-2-47-34(46)29-26(15-8-22-6-13-25(14-7-22)35(36,37)38)41-31-27-5-3-19-43(27)33(45)30(31)28(29)23-9-11-24(12-10-23)32(44)40-16-4-18-42-20-17-39-21-42/h6-7,9-14,17,20-21,45H,2-5,8,15-16,18-19H2,1H3,(H,40,44).

What are the key properties of 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?

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 has a molecular weight of 645.68 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 136646945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).