5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline

C16H18FN3O2S — CID 141413494

IUPAC5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline
SMILESO=S(=O)(c1cccc2cncc(F)c12)N1CC2CCNCC2C1
InChIInChI=1S/C16H18FN3O2S/c17-14-8-19-6-11-2-1-3-15(16(11)14)23(21,22)20-9-12-4-5-18-7-13(12)10-20/h1-3,6,8,12-13,18H,4-5,7,9-10H2
InChIKeyAZTTYFPTHYLUNH-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.60
Rot. Bonds2

About 5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline

5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline (PubChem CID 141413494) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline.

Molecular Properties

Compound Name5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline
PubChem CID141413494
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline
SMILESO=S(=O)(c1cccc2cncc(F)c12)N1CC2CCNCC2C1
InChIInChI=1S/C16H18FN3O2S/c17-14-8-19-6-11-2-1-3-15(16(11)14)23(21,22)20-9-12-4-5-18-7-13(12)10-20/h1-3,6,8,12-13,18H,4-5,7,9-10H2
InChIKeyAZTTYFPTHYLUNH-UHFFFAOYSA-N
XLogP1.60
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline with MolForge

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Related Compounds

1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine
CID 3542
Fasudil
CID 3547
N-(2-Aminoethyl)isoquinoline-5-sulfonamide
CID 3544
Fasudil Hydrochloride
CID 163751
N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide
CID 3540
Ripasudil
CID 9863672
H-1152
CID 448043
1-(5-Isoquinolinylsulfonyl)piperazine
CID 3545
iso-H 7
CID 1352
Ripasudil Hydrochloride
CID 11625386
5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline
CID 449240
HA 1077 dihydrochloride
CID 16219471

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline?
The IUPAC name of 5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline (CID 141413494) is 5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline.
What is the SMILES notation for 5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline?
The canonical SMILES for 5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline is O=S(=O)(c1cccc2cncc(F)c12)N1CC2CCNCC2C1.
What is the InChIKey of 5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline?
The InChIKey is AZTTYFPTHYLUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c17-14-8-19-6-11-2-1-3-15(16(11)14)23(21,22)20-9-12-4-5-18-7-13(12)10-20/h1-3,6,8,12-13,18H,4-5,7,9-10H2.
What are the key properties of 5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline?
5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline has a molecular weight of 335.40 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline is sourced from PubChem (CID 141413494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).