2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride

C25H33ClN2O5S — CID 67099602

About 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 67099602) has the molecular formula C25H33ClN2O5S and a molecular weight of 509.07 g/mol. Its IUPAC name is 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

• Compound Name: 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride
• PubChem CID: 67099602
• Molecular Formula: C25H33ClN2O5S
• Molecular Weight: 509.07 g/mol
• Exact Mass: 508.18
• IUPAC Name: 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride
• SMILES: COc1cc2c(cc1OC)CN(CC1CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC1)CC2.Cl
• InChI: InChI=1S/C25H32N2O5S.ClH/c1-30-24-14-19-7-9-26(17-21(19)15-25(24)31-2)16-18-5-10-27(11-6-18)33(28,29)22-3-4-23-20(13-22)8-12-32-23;/h3-4,13-15,18H,5-12,16-17H2,1-2H3;1H
• InChIKey: XITABJKZKUAKTN-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.07
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride?

The IUPAC name of 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 67099602) is 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride.

What is the SMILES notation for 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride?

The canonical SMILES for 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride is COc1cc2c(cc1OC)CN(CC1CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC1)CC2.Cl.

What is the InChIKey of 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride?

The InChIKey is XITABJKZKUAKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S.ClH/c1-30-24-14-19-7-9-26(17-21(19)15-25(24)31-2)16-18-5-10-27(11-6-18)33(28,29)22-3-4-23-20(13-22)8-12-32-23;/h3-4,13-15,18H,5-12,16-17H2,1-2H3;1H.

What are the key properties of 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride?

2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 509.07 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 67099602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).