2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

C24H32N2O5S — CID 174074781

IUPAC2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESC[C@H](c1cc(=O)c(OCC2CCN(S(C)(=O)=O)CC2)co1)N1Cc2ccccc2C[C@@H]1C
InChIInChI=1S/C24H32N2O5S/c1-17-12-20-6-4-5-7-21(20)14-26(17)18(2)23-13-22(27)24(16-31-23)30-15-19-8-10-25(11-9-19)32(3,28)29/h4-7,13,16-19H,8-12,14-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyXBDKXXLLSNCDLI-ZWKOTPCHSA-N
MW460.60 g/mol
LogP3.20
Rot. Bonds6

About 2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (PubChem CID 174074781) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
PubChem CID174074781
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESC[C@H](c1cc(=O)c(OCC2CCN(S(C)(=O)=O)CC2)co1)N1Cc2ccccc2C[C@@H]1C
InChIInChI=1S/C24H32N2O5S/c1-17-12-20-6-4-5-7-21(20)14-26(17)18(2)23-13-22(27)24(16-31-23)30-15-19-8-10-25(11-9-19)32(3,28)29/h4-7,13,16-19H,8-12,14-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyXBDKXXLLSNCDLI-ZWKOTPCHSA-N
XLogP3.20
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (CID 174074781) is 2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is C[C@H](c1cc(=O)c(OCC2CCN(S(C)(=O)=O)CC2)co1)N1Cc2ccccc2C[C@@H]1C.
What is the InChIKey of 2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The InChIKey is XBDKXXLLSNCDLI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-17-12-20-6-4-5-7-21(20)14-26(17)18(2)23-13-22(27)24(16-31-23)30-15-19-8-10-25(11-9-19)32(3,28)29/h4-7,13,16-19H,8-12,14-15H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of 2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one has a molecular weight of 460.60 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 174074781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).