[1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C23H25N5O3S — CID 62705658

IUPAC[1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1cc2c(S(=O)(=O)N3CC(C(=O)N4CCN(c5ccncc5)CC4)C3)cccc2cn1
InChIInChI=1S/C23H25N5O3S/c1-17-13-21-18(14-25-17)3-2-4-22(21)32(30,31)28-15-19(16-28)23(29)27-11-9-26(10-12-27)20-5-7-24-8-6-20/h2-8,13-14,19H,9-12,15-16H2,1H3
InChIKeyXNGLKGBGCMNAOZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.91
Rot. Bonds4

About [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 62705658) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID62705658
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name[1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1cc2c(S(=O)(=O)N3CC(C(=O)N4CCN(c5ccncc5)CC4)C3)cccc2cn1
InChIInChI=1S/C23H25N5O3S/c1-17-13-21-18(14-25-17)3-2-4-22(21)32(30,31)28-15-19(16-28)23(29)27-11-9-26(10-12-27)20-5-7-24-8-6-20/h2-8,13-14,19H,9-12,15-16H2,1H3
InChIKeyXNGLKGBGCMNAOZ-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

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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
(1-Isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 62705831
[Hexahydro-5-(4-pyridinyl)pyrrolo[3,4-c]pyrrol-2(1H)-yl][1-(5-isoquinolinylsulfonyl)-3-azetidinyl]-methanone
CID 62705832

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 62705658) is [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is Cc1cc2c(S(=O)(=O)N3CC(C(=O)N4CCN(c5ccncc5)CC4)C3)cccc2cn1.
What is the InChIKey of [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is XNGLKGBGCMNAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-17-13-21-18(14-25-17)3-2-4-22(21)32(30,31)28-15-19(16-28)23(29)27-11-9-26(10-12-27)20-5-7-24-8-6-20/h2-8,13-14,19H,9-12,15-16H2,1H3.
What are the key properties of [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-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-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62705658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).