3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone

C23H28N2O5S — CID 1093361

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1
InChIInChI=1S/C23H28N2O5S/c1-29-20-7-8-21(30-2)22(15-20)31(27,28)25-13-10-18(11-14-25)23(26)24-12-9-17-5-3-4-6-19(17)16-24/h3-8,15,18H,9-14,16H2,1-2H3
InChIKeyVMEOMLASMUENSD-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.69
Rot. Bonds5

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 1093361) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID1093361
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1
InChIInChI=1S/C23H28N2O5S/c1-29-20-7-8-21(30-2)22(15-20)31(27,28)25-13-10-18(11-14-25)23(26)24-12-9-17-5-3-4-6-19(17)16-24/h3-8,15,18H,9-14,16H2,1-2H3
InChIKeyVMEOMLASMUENSD-UHFFFAOYSA-N
XLogP2.69
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone (CID 1093361) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone is COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is VMEOMLASMUENSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-29-20-7-8-21(30-2)22(15-20)31(27,28)25-13-10-18(11-14-25)23(26)24-12-9-17-5-3-4-6-19(17)16-24/h3-8,15,18H,9-14,16H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 444.55 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 1093361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).