5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one

C30H34N2O5S — CID 166850639

IUPAC5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one
SMILESCc1ccc(S(=O)(=O)N2CCC(COc3coc(CN4Cc5ccccc5C5(CC5)C4)cc3=O)CC2)cc1
InChIInChI=1S/C30H34N2O5S/c1-22-6-8-26(9-7-22)38(34,35)32-14-10-23(11-15-32)19-37-29-20-36-25(16-28(29)33)18-31-17-24-4-2-3-5-27(24)30(21-31)12-13-30/h2-9,16,20,23H,10-15,17-19,21H2,1H3
InChIKeyXUKLEHCYTDHCGH-UHFFFAOYSA-N
MW534.68 g/mol
LogP4.48
Rot. Bonds7

About 5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one

5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one (PubChem CID 166850639) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is 5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one
PubChem CID166850639
Molecular FormulaC30H34N2O5S
Molecular Weight534.68 g/mol
Exact Mass534.22
IUPAC Name5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one
SMILESCc1ccc(S(=O)(=O)N2CCC(COc3coc(CN4Cc5ccccc5C5(CC5)C4)cc3=O)CC2)cc1
InChIInChI=1S/C30H34N2O5S/c1-22-6-8-26(9-7-22)38(34,35)32-14-10-23(11-15-32)19-37-29-20-36-25(16-28(29)33)18-31-17-24-4-2-3-5-27(24)30(21-31)12-13-30/h2-9,16,20,23H,10-15,17-19,21H2,1H3
InChIKeyXUKLEHCYTDHCGH-UHFFFAOYSA-N
XLogP4.48
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one?
The IUPAC name of 5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one (CID 166850639) is 5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one.
What is the SMILES notation for 5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one?
The canonical SMILES for 5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one is Cc1ccc(S(=O)(=O)N2CCC(COc3coc(CN4Cc5ccccc5C5(CC5)C4)cc3=O)CC2)cc1.
What is the InChIKey of 5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one?
The InChIKey is XUKLEHCYTDHCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-22-6-8-26(9-7-22)38(34,35)32-14-10-23(11-15-32)19-37-29-20-36-25(16-28(29)33)18-31-17-24-4-2-3-5-27(24)30(21-31)12-13-30/h2-9,16,20,23H,10-15,17-19,21H2,1H3.
What are the key properties of 5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one?
5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one has a molecular weight of 534.68 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one is sourced from PubChem (CID 166850639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).