4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid

C27H34ClN3O5S — CID 66869069

About 4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid

4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid (PubChem CID 66869069) has the molecular formula C27H34ClN3O5S and a molecular weight of 548.11 g/mol. Its IUPAC name is 4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid
• PubChem CID: 66869069
• Molecular Formula: C27H34ClN3O5S
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.19
• IUPAC Name: 4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(S(=O)(=O)CCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1
• InChI: InChI=1S/C27H34ClN3O5S/c28-22-6-4-21(5-7-22)27(10-1-11-27)25-24-19-23(8-3-20(24)9-12-29-25)36-17-2-18-37(34,35)31-15-13-30(14-16-31)26(32)33/h3-8,19,25,29H,1-2,9-18H2,(H,32,33)
• InChIKey: UNOFJCSMXHTTEZ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid (CID 66869069) is 4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(S(=O)(=O)CCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1.

What is the InChIKey of 4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid?

The InChIKey is UNOFJCSMXHTTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O5S/c28-22-6-4-21(5-7-22)27(10-1-11-27)25-24-19-23(8-3-20(24)9-12-29-25)36-17-2-18-37(34,35)31-15-13-30(14-16-31)26(32)33/h3-8,19,25,29H,1-2,9-18H2,(H,32,33).

What are the key properties of 4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid?

4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid has a molecular weight of 548.11 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]propylsulfonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66869069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).