1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone

C22H24N2O2S — CID 110221291

IUPAC1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESCOc1ccc2cnc(C3CCCN(C(=O)Cc4ccsc4)C3)cc2c1C
InChIInChI=1S/C22H24N2O2S/c1-15-19-11-20(23-12-17(19)5-6-21(15)26-2)18-4-3-8-24(13-18)22(25)10-16-7-9-27-14-16/h5-7,9,11-12,14,18H,3-4,8,10,13H2,1-2H3
InChIKeyVGEIYJAZYIPWPX-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.56
Rot. Bonds4

About 1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone

1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 110221291) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID110221291
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESCOc1ccc2cnc(C3CCCN(C(=O)Cc4ccsc4)C3)cc2c1C
InChIInChI=1S/C22H24N2O2S/c1-15-19-11-20(23-12-17(19)5-6-21(15)26-2)18-4-3-8-24(13-18)22(25)10-16-7-9-27-14-16/h5-7,9,11-12,14,18H,3-4,8,10,13H2,1-2H3
InChIKeyVGEIYJAZYIPWPX-UHFFFAOYSA-N
XLogP4.56
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone (CID 110221291) is 1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone is COc1ccc2cnc(C3CCCN(C(=O)Cc4ccsc4)C3)cc2c1C.
What is the InChIKey of 1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is VGEIYJAZYIPWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-15-19-11-20(23-12-17(19)5-6-21(15)26-2)18-4-3-8-24(13-18)22(25)10-16-7-9-27-14-16/h5-7,9,11-12,14,18H,3-4,8,10,13H2,1-2H3.
What are the key properties of 1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 380.51 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 110221291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).