1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline

C25H32ClN3O2S — CID 58246400

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCS(=O)(=O)N1CCN(c2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1
InChIInChI=1S/C25H32ClN3O2S/c1-2-32(30,31)29-16-14-28(15-17-29)22-9-4-19-10-13-27-24(23(19)18-22)25(11-3-12-25)20-5-7-21(26)8-6-20/h4-9,18,24,27H,2-3,10-17H2,1H3
InChIKeyKFMUCGDBJLAYBX-UHFFFAOYSA-N
MW474.07 g/mol
LogP4.12
Rot. Bonds5

About 1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline

1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 58246400) has the molecular formula C25H32ClN3O2S and a molecular weight of 474.07 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID58246400
Molecular FormulaC25H32ClN3O2S
Molecular Weight474.07 g/mol
Exact Mass473.19
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCS(=O)(=O)N1CCN(c2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1
InChIInChI=1S/C25H32ClN3O2S/c1-2-32(30,31)29-16-14-28(15-17-29)22-9-4-19-10-13-27-24(23(19)18-22)25(11-3-12-25)20-5-7-21(26)8-6-20/h4-9,18,24,27H,2-3,10-17H2,1H3
InChIKeyKFMUCGDBJLAYBX-UHFFFAOYSA-N
XLogP4.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.07
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline (CID 58246400) is 1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline is CCS(=O)(=O)N1CCN(c2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is KFMUCGDBJLAYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2S/c1-2-32(30,31)29-16-14-28(15-17-29)22-9-4-19-10-13-27-24(23(19)18-22)25(11-3-12-25)20-5-7-21(26)8-6-20/h4-9,18,24,27H,2-3,10-17H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline?
1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 474.07 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclobutyl]-7-(4-ethylsulfonylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 58246400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).