isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone

C21H21N3O3S — CID 92603256

IUPACisoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1cccnc1C1CCN(C(=O)c2nccc3ccccc23)CC1
InChIInChI=1S/C21H21N3O3S/c1-28(26,27)18-7-4-11-22-19(18)16-9-13-24(14-10-16)21(25)20-17-6-3-2-5-15(17)8-12-23-20/h2-8,11-12,16H,9-10,13-14H2,1H3
InChIKeyVLDOMXISSZWBKO-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.05
Rot. Bonds3

About isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone

isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone (PubChem CID 92603256) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone
PubChem CID92603256
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Nameisoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1cccnc1C1CCN(C(=O)c2nccc3ccccc23)CC1
InChIInChI=1S/C21H21N3O3S/c1-28(26,27)18-7-4-11-22-19(18)16-9-13-24(14-10-16)21(25)20-17-6-3-2-5-15(17)8-12-23-20/h2-8,11-12,16H,9-10,13-14H2,1H3
InChIKeyVLDOMXISSZWBKO-UHFFFAOYSA-N
XLogP3.05
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone?
The IUPAC name of isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone (CID 92603256) is isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone?
The canonical SMILES for isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone is CS(=O)(=O)c1cccnc1C1CCN(C(=O)c2nccc3ccccc23)CC1.
What is the InChIKey of isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone?
The InChIKey is VLDOMXISSZWBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-28(26,27)18-7-4-11-22-19(18)16-9-13-24(14-10-16)21(25)20-17-6-3-2-5-15(17)8-12-23-20/h2-8,11-12,16H,9-10,13-14H2,1H3.
What are the key properties of isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone?
isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone has a molecular weight of 395.48 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone is sourced from PubChem (CID 92603256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).