[1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

C25H27N5O3S — CID 62705834

IUPAC[1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCc1cc2c(S(=O)(=O)N3CC(C(=O)N4CC5CN(c6ccncc6)CC5C4)C3)cccc2cn1
InChIInChI=1S/C25H27N5O3S/c1-17-9-23-18(10-27-17)3-2-4-24(23)34(32,33)30-15-21(16-30)25(31)29-13-19-11-28(12-20(19)14-29)22-5-7-26-8-6-22/h2-10,19-21H,11-16H2,1H3
InChIKeyVUWMFJGFRMDXNW-UHFFFAOYSA-N
MW477.59 g/mol
LogP2.15
Rot. Bonds4

About [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

[1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 62705834) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name[1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID62705834
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name[1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCc1cc2c(S(=O)(=O)N3CC(C(=O)N4CC5CN(c6ccncc6)CC5C4)C3)cccc2cn1
InChIInChI=1S/C25H27N5O3S/c1-17-9-23-18(10-27-17)3-2-4-24(23)34(32,33)30-15-21(16-30)25(31)29-13-19-11-28(12-20(19)14-29)22-5-7-26-8-6-22/h2-10,19-21H,11-16H2,1H3
InChIKeyVUWMFJGFRMDXNW-UHFFFAOYSA-N
XLogP2.15
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone with MolForge

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Related Compounds

[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
Isoquinolinesulfon-5-yl-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amide
CID 16748740
(4-Pyridin-4-ylpiperazin-1-yl)-(1-quinolin-5-ylsulfonylazetidin-3-yl)methanone
CID 62705151
(4-Pyridin-4-ylpiperazin-1-yl)-(1-quinolin-6-ylsulfonylazetidin-3-yl)methanone
CID 62705152
[1-(3-Chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 62705657
[1-(3-Methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 62705658

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 62705834) is [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is Cc1cc2c(S(=O)(=O)N3CC(C(=O)N4CC5CN(c6ccncc6)CC5C4)C3)cccc2cn1.
What is the InChIKey of [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is VUWMFJGFRMDXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-17-9-23-18(10-27-17)3-2-4-24(23)34(32,33)30-15-21(16-30)25(31)29-13-19-11-28(12-20(19)14-29)22-5-7-26-8-6-22/h2-10,19-21H,11-16H2,1H3.
What are the key properties of [1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
[1-(3-methylisoquinolin-5-yl)sulfonylazetidin-3-yl]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 477.59 g/mol, XLogP of 2.15, 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]-(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 62705834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).