5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline

C20H27N3O2S — CID 118308374

IUPAC5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline
SMILESCC1CCN(C2CCN(S(=O)(=O)c3cccc4cnccc34)CC2)CC1
InChIInChI=1S/C20H27N3O2S/c1-16-6-11-22(12-7-16)18-8-13-23(14-9-18)26(24,25)20-4-2-3-17-15-21-10-5-19(17)20/h2-5,10,15-16,18H,6-9,11-14H2,1H3
InChIKeyADRNRTVWTUVDSD-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.12
Rot. Bonds3

About 5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline

5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline (PubChem CID 118308374) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline.

Molecular Properties

Compound Name5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline
PubChem CID118308374
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline
SMILESCC1CCN(C2CCN(S(=O)(=O)c3cccc4cnccc34)CC2)CC1
InChIInChI=1S/C20H27N3O2S/c1-16-6-11-22(12-7-16)18-8-13-23(14-9-18)26(24,25)20-4-2-3-17-15-21-10-5-19(17)20/h2-5,10,15-16,18H,6-9,11-14H2,1H3
InChIKeyADRNRTVWTUVDSD-UHFFFAOYSA-N
XLogP3.12
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Fasudil
CID 3547
1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine
CID 3542
N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide
CID 3540
Fasudil Hydrochloride
CID 163751
N-(2-Aminoethyl)isoquinoline-5-sulfonamide
CID 3544
H-1152
CID 448043
1-(5-Isoquinolinylsulfonyl)piperazine
CID 3545
N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide
CID 3546
5-Isoquinolinesulfonic acid
CID 241599
iso-H 7
CID 1352
5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline
CID 449240
Cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
CID 138105924

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline?
The IUPAC name of 5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline (CID 118308374) is 5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline.
What is the SMILES notation for 5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline?
The canonical SMILES for 5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline is CC1CCN(C2CCN(S(=O)(=O)c3cccc4cnccc34)CC2)CC1.
What is the InChIKey of 5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline?
The InChIKey is ADRNRTVWTUVDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-16-6-11-22(12-7-16)18-8-13-23(14-9-18)26(24,25)20-4-2-3-17-15-21-10-5-19(17)20/h2-5,10,15-16,18H,6-9,11-14H2,1H3.
What are the key properties of 5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline?
5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline has a molecular weight of 373.52 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylisoquinoline is sourced from PubChem (CID 118308374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).