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

C23H25N5O3S — CID 62705830

IUPAC(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone
SMILESCc1cnccc1N1CCN(C(=O)C2CN(S(=O)(=O)c3cccc4cnccc34)C2)CC1
InChIInChI=1S/C23H25N5O3S/c1-17-13-24-8-6-21(17)26-9-11-27(12-10-26)23(29)19-15-28(16-19)32(30,31)22-4-2-3-18-14-25-7-5-20(18)22/h2-8,13-14,19H,9-12,15-16H2,1H3
InChIKeyIPNPMYSBQPFZDJ-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.91
Rot. Bonds4

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

(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone (PubChem CID 62705830) 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-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone
PubChem CID62705830
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone
SMILESCc1cnccc1N1CCN(C(=O)C2CN(S(=O)(=O)c3cccc4cnccc34)C2)CC1
InChIInChI=1S/C23H25N5O3S/c1-17-13-24-8-6-21(17)26-9-11-27(12-10-26)23(29)19-15-28(16-19)32(30,31)22-4-2-3-18-14-25-7-5-20(18)22/h2-8,13-14,19H,9-12,15-16H2,1H3
InChIKeyIPNPMYSBQPFZDJ-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-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 167952786
2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
CID 64616827
4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide
CID 14416514
1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone
CID 120704322
tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate
CID 118488359
[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
CID 155938836
5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 57333975
5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline
CID 126511189
1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
5-(3-propylpiperidin-1-yl)sulfonylisoquinoline
CID 126780577
cyclopentyl-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone
CID 24945401
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965

Frequently Asked Questions

What is the IUPAC name of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone (CID 62705830) is (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone is Cc1cnccc1N1CCN(C(=O)C2CN(S(=O)(=O)c3cccc4cnccc34)C2)CC1.
What is the InChIKey of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is IPNPMYSBQPFZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-17-13-24-8-6-21(17)26-9-11-27(12-10-26)23(29)19-15-28(16-19)32(30,31)22-4-2-3-18-14-25-7-5-20(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-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone?
(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-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-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 62705830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).