2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol

C22H27NO3S — CID 129009332

IUPAC2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol
SMILESCC(O)(CN1Cc2ccccc2C2(CCC2)C1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H27NO3S/c1-21(24,18-8-10-19(11-9-18)27(2,25)26)15-23-14-17-6-3-4-7-20(17)22(16-23)12-5-13-22/h3-4,6-11,24H,5,12-16H2,1-2H3
InChIKeyUXICIYBKDNYUPA-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.24
Rot. Bonds4

About 2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol

2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol (PubChem CID 129009332) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol
PubChem CID129009332
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol
SMILESCC(O)(CN1Cc2ccccc2C2(CCC2)C1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H27NO3S/c1-21(24,18-8-10-19(11-9-18)27(2,25)26)15-23-14-17-6-3-4-7-20(17)22(16-23)12-5-13-22/h3-4,6-11,24H,5,12-16H2,1-2H3
InChIKeyUXICIYBKDNYUPA-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol?
The IUPAC name of 2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol (CID 129009332) is 2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol is CC(O)(CN1Cc2ccccc2C2(CCC2)C1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol?
The InChIKey is UXICIYBKDNYUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-21(24,18-8-10-19(11-9-18)27(2,25)26)15-23-14-17-6-3-4-7-20(17)22(16-23)12-5-13-22/h3-4,6-11,24H,5,12-16H2,1-2H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol?
2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol has a molecular weight of 385.53 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylpropan-2-ol is sourced from PubChem (CID 129009332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).