ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate

C25H29FN2O5 — CID 87413528

About ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate

ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate (PubChem CID 87413528) has the molecular formula C25H29FN2O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate
• PubChem CID: 87413528
• Molecular Formula: C25H29FN2O5
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.21
• IUPAC Name: ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate
• SMILES: CCOC(=O)[C@H](CCc1ccc([18F])cc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1OC=O
• InChI: InChI=1S/C25H29FN2O5/c1-3-32-25(31)22(13-10-18-8-11-21(26)12-9-18)27-17(2)24(30)28-15-20-7-5-4-6-19(20)14-23(28)33-16-29/h4-9,11-12,16-17,22-23,27H,3,10,13-15H2,1-2H3/t17-,22-,23+/m0/s1/i26-1
• InChIKey: XIENEPRTYMCXFR-QUUIMGPASA-N
• XLogP: 2.75
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate?

The IUPAC name of ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate (CID 87413528) is ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate.

What is the SMILES notation for ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate?

The canonical SMILES for ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate is CCOC(=O)[C@H](CCc1ccc([18F])cc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1OC=O.

What is the InChIKey of ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate?

The InChIKey is XIENEPRTYMCXFR-QUUIMGPASA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-3-32-25(31)22(13-10-18-8-11-21(26)12-9-18)27-17(2)24(30)28-15-20-7-5-4-6-19(20)14-23(28)33-16-29/h4-9,11-12,16-17,22-23,27H,3,10,13-15H2,1-2H3/t17-,22-,23+/m0/s1/i26-1.

What are the key properties of ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate?

ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate has a molecular weight of 455.52 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-4-(4-fluorophenyl)-2-[[(2S)-1-[(3R)-3-formyloxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]butanoate is sourced from PubChem (CID 87413528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).