[5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite

C16H18ClN3OS — CID 126661615

IUPAC[5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite
SMILESClOc1cncc2cccc(SN3CC4CCCNC4C3)c12
InChIInChI=1S/C16H18ClN3OS/c17-21-14-8-18-7-11-3-1-5-15(16(11)14)22-20-9-12-4-2-6-19-13(12)10-20/h1,3,5,7-8,12-13,19H,2,4,6,9-10H2
InChIKeyLJJFNYXKUDNPMC-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.46
Rot. Bonds3

About [5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite

[5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite (PubChem CID 126661615) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is [5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite.

Molecular Properties

Compound Name[5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite
PubChem CID126661615
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name[5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite
SMILESClOc1cncc2cccc(SN3CC4CCCNC4C3)c12
InChIInChI=1S/C16H18ClN3OS/c17-21-14-8-18-7-11-3-1-5-15(16(11)14)22-20-9-12-4-2-6-19-13(12)10-20/h1,3,5,7-8,12-13,19H,2,4,6,9-10H2
InChIKeyLJJFNYXKUDNPMC-UHFFFAOYSA-N
XLogP3.46
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite
CID 126661249
6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 118488007
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline
CID 102678718
(4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 67445491
2-aminobutanal;1,3-dimethyl-1,4-diazepane;(5-hydroxysulfanylisoquinolin-4-yl) hypofluorite
CID 143317608
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
6-naphthalen-1-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 66770986
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline
CID 118487977
6-(1-naphthalen-1-ylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678358
6-(1-pyridin-3-ylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678299
(4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 66771891

Frequently Asked Questions

What is the IUPAC name of [5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite?
The IUPAC name of [5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite (CID 126661615) is [5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite.
What is the SMILES notation for [5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite?
The canonical SMILES for [5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite is ClOc1cncc2cccc(SN3CC4CCCNC4C3)c12.
What is the InChIKey of [5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite?
The InChIKey is LJJFNYXKUDNPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c17-21-14-8-18-7-11-3-1-5-15(16(11)14)22-20-9-12-4-2-6-19-13(12)10-20/h1,3,5,7-8,12-13,19H,2,4,6,9-10H2.
What are the key properties of [5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite?
[5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite has a molecular weight of 335.86 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfanyl)isoquinolin-4-yl] hypochlorite is sourced from PubChem (CID 126661615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).