(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone

C23H25N5O3S — CID 62705831

IUPAC(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc5cnccc45)C3)CC2)ccn1
InChIInChI=1S/C23H25N5O3S/c1-17-13-20(5-8-25-17)26-9-11-27(12-10-26)23(29)19-15-28(16-19)32(30,31)22-4-2-3-18-14-24-7-6-21(18)22/h2-8,13-14,19H,9-12,15-16H2,1H3
InChIKeyPHWVTWWFCOUUNG-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.91
Rot. Bonds4

About (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone

(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone (PubChem CID 62705831) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone
PubChem CID62705831
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc5cnccc45)C3)CC2)ccn1
InChIInChI=1S/C23H25N5O3S/c1-17-13-20(5-8-25-17)26-9-11-27(12-10-26)23(29)19-15-28(16-19)32(30,31)22-4-2-3-18-14-24-7-6-21(18)22/h2-8,13-14,19H,9-12,15-16H2,1H3
InChIKeyPHWVTWWFCOUUNG-UHFFFAOYSA-N
XLogP1.91
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

Cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
CID 138105924
Cyclohexyl{4-[(Isoquinolin-5-Yl)sulfonyl]piperazin-1-Yl}methanone
CID 71589139
2-(4-Fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
CID 138105930
2-Cyclohexyl-1-[4-(5-isoquinolylsulfonyl)piperazin-1-yl]ethanone
CID 138753214
[4-(2-Fluorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-3-yl)methanone
CID 5308986
[1-(5-Isoquinolinylsulfonyl)-3-azetidinyl][4-(4-pyridinyl)-1-piperazinyl]-methanone
CID 62705488
[1-(1-Chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 62705656
[4-(2-Chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone
CID 62705660
[4-(2,6-Dimethyl-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone
CID 62705661
(1-Isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 62705830
[Hexahydro-5-(4-pyridinyl)pyrrolo[3,4-c]pyrrol-2(1H)-yl][1-(5-isoquinolinylsulfonyl)-3-azetidinyl]-methanone
CID 62705832
5-((4-Methyl-[1,4'-bipiperidin]-1'-yl)sulfonyl)isoquinoline
CID 118308374

Frequently Asked Questions

What is the IUPAC name of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone (CID 62705831) is (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc5cnccc45)C3)CC2)ccn1.
What is the InChIKey of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is PHWVTWWFCOUUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-17-13-20(5-8-25-17)26-9-11-27(12-10-26)23(29)19-15-28(16-19)32(30,31)22-4-2-3-18-14-24-7-6-21(18)22/h2-8,13-14,19H,9-12,15-16H2,1H3.
What are the key properties of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone?
(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 451.55 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 62705831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).