1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid

C25H31ClN2O5S — CID 87184340

About 1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid

1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid (PubChem CID 87184340) has the molecular formula C25H31ClN2O5S and a molecular weight of 507.05 g/mol. Its IUPAC name is 1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid
• PubChem CID: 87184340
• Molecular Formula: C25H31ClN2O5S
• Molecular Weight: 507.05 g/mol
• Exact Mass: 506.16
• IUPAC Name: 1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid
• SMILES: CC(C)C(C(Oc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)C(N)=O)S(=O)(=O)O
• InChI: InChI=1S/C25H31ClN2O5S/c1-15(2)22(34(30,31)32)21(24(27)29)33-19-9-4-16-10-13-28-23(20(16)14-19)25(11-3-12-25)17-5-7-18(26)8-6-17/h4-9,14-15,21-23,28H,3,10-13H2,1-2H3,(H2,27,29)(H,30,31,32)
• InChIKey: ZPAGNIUDOGAFAU-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.05
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid?

The IUPAC name of 1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid (CID 87184340) is 1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid.

What is the SMILES notation for 1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid?

The canonical SMILES for 1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid is CC(C)C(C(Oc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)C(N)=O)S(=O)(=O)O.

What is the InChIKey of 1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid?

The InChIKey is ZPAGNIUDOGAFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O5S/c1-15(2)22(34(30,31)32)21(24(27)29)33-19-9-4-16-10-13-28-23(20(16)14-19)25(11-3-12-25)17-5-7-18(26)8-6-17/h4-9,14-15,21-23,28H,3,10-13H2,1-2H3,(H2,27,29)(H,30,31,32).

What are the key properties of 1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid?

1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid has a molecular weight of 507.05 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-4-methyl-1-oxopentane-3-sulfonic acid is sourced from PubChem (CID 87184340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).