benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C32H33F3N4O7 — CID 67107855

About benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 67107855) has the molecular formula C32H33F3N4O7 and a molecular weight of 642.63 g/mol. Its IUPAC name is benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 67107855
• Molecular Formula: C32H33F3N4O7
• Molecular Weight: 642.63 g/mol
• Exact Mass: 642.23
• IUPAC Name: benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCc2ccc(OC(=O)c3ccc(OC4CCN(C(=O)OCc5ccccc5)CC4)cc3)cc2C1
• InChI: InChI=1S/C30H32N4O5.C2HF3O2/c31-29(32)34-15-12-22-6-11-27(18-24(22)19-34)39-28(35)23-7-9-25(10-8-23)38-26-13-16-33(17-14-26)30(36)37-20-21-4-2-1-3-5-21;3-2(4,5)1(6)7/h1-11,18,26H,12-17,19-20H2,(H3,31,32);(H,6,7)
• InChIKey: SKASVXOFVLAYJM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 155.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 67107855) is benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCc2ccc(OC(=O)c3ccc(OC4CCN(C(=O)OCc5ccccc5)CC4)cc3)cc2C1.

What is the InChIKey of benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is SKASVXOFVLAYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5.C2HF3O2/c31-29(32)34-15-12-22-6-11-27(18-24(22)19-34)39-28(35)23-7-9-25(10-8-23)38-26-13-16-33(17-14-26)30(36)37-20-21-4-2-1-3-5-21;3-2(4,5)1(6)7/h1-11,18,26H,12-17,19-20H2,(H3,31,32);(H,6,7).

What are the key properties of benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 642.63 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67107855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).