3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone

C26H22N2O3S — CID 58210765

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2cccc3ccccc23)n1)N1CCc2ccccc2C1
InChIInChI=1S/C26H22N2O3S/c29-26(28-16-15-19-7-1-2-9-21(19)17-28)24-13-6-11-22(27-24)18-32(30,31)25-14-5-10-20-8-3-4-12-23(20)25/h1-14H,15-18H2
InChIKeyZTURLQGEKJMXOE-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.41
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone (PubChem CID 58210765) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone
PubChem CID58210765
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2cccc3ccccc23)n1)N1CCc2ccccc2C1
InChIInChI=1S/C26H22N2O3S/c29-26(28-16-15-19-7-1-2-9-21(19)17-28)24-13-6-11-22(27-24)18-32(30,31)25-14-5-10-20-8-3-4-12-23(20)25/h1-14H,15-18H2
InChIKeyZTURLQGEKJMXOE-UHFFFAOYSA-N
XLogP4.41
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone (CID 58210765) is 3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone is O=C(c1cccc(CS(=O)(=O)c2cccc3ccccc23)n1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone?
The InChIKey is ZTURLQGEKJMXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c29-26(28-16-15-19-7-1-2-9-21(19)17-28)24-13-6-11-22(27-24)18-32(30,31)25-14-5-10-20-8-3-4-12-23(20)25/h1-14H,15-18H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone has a molecular weight of 442.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58210765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).