3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

C23H26N4O3S2 — CID 20939850

IUPAC3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCC(CN4CCc5ccccc5C4)CC3)s2)n[nH]1
InChIInChI=1S/C23H26N4O3S2/c28-22-7-5-20(24-25-22)21-6-8-23(31-21)32(29,30)27-13-9-17(10-14-27)15-26-12-11-18-3-1-2-4-19(18)16-26/h1-8,17H,9-16H2,(H,25,28)
InChIKeyQICKBZABACLBLR-UHFFFAOYSA-N
MW470.62 g/mol
LogP2.96
Rot. Bonds5

About 3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20939850) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20939850
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCC(CN4CCc5ccccc5C4)CC3)s2)n[nH]1
InChIInChI=1S/C23H26N4O3S2/c28-22-7-5-20(24-25-22)21-6-8-23(31-21)32(29,30)27-13-9-17(10-14-27)15-26-12-11-18-3-1-2-4-19(18)16-26/h1-8,17H,9-16H2,(H,25,28)
InChIKeyQICKBZABACLBLR-UHFFFAOYSA-N
XLogP2.96
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 20939850) is 3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is O=c1ccc(-c2ccc(S(=O)(=O)N3CCC(CN4CCc5ccccc5C4)CC3)s2)n[nH]1.
What is the InChIKey of 3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is QICKBZABACLBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c28-22-7-5-20(24-25-22)21-6-8-23(31-21)32(29,30)27-13-9-17(10-14-27)15-26-12-11-18-3-1-2-4-19(18)16-26/h1-8,17H,9-16H2,(H,25,28).
What are the key properties of 3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 470.62 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20939850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).