2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C13H24N2O — CID 81116218

IUPAC2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(C1CCNC1)CC2
InChIInChI=1S/C13H24N2O/c16-13-5-2-1-3-11(13)10-15(8-6-13)12-4-7-14-9-12/h11-12,14,16H,1-10H2
InChIKeyWCLKVJBJCMCBAJ-UHFFFAOYSA-N
MW224.35 g/mol
LogP0.98
Rot. Bonds1

About 2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81116218) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81116218
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(C1CCNC1)CC2
InChIInChI=1S/C13H24N2O/c16-13-5-2-1-3-11(13)10-15(8-6-13)12-4-7-14-9-12/h11-12,14,16H,1-10H2
InChIKeyWCLKVJBJCMCBAJ-UHFFFAOYSA-N
XLogP0.98
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-pyrrolidin-3-yl-8-azaspiro[4.5]decane
CID 63160445
2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115445
1-pyrrolidin-3-ylpyrrolidin-3-ol
CID 53407971
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone
CID 81103248
4,4-difluoro-1-pyrrolidin-3-ylpiperidine;dihydrochloride
CID 155895977
3-(azetidin-1-yl)pyrrolidine;hydrochloride
CID 53414698
6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione
CID 81103963
(3R)-3-fluoro-1-[(3R)-pyrrolidin-3-yl]pyrrolidine
CID 123801456
4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81097566
(3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 102059632
2-(2-piperidin-1-ylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286638
4-methyl-1-pyrrolidin-3-ylpiperidin-3-ol
CID 102969108

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81116218) is 2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(C1CCNC1)CC2.
What is the InChIKey of 2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is WCLKVJBJCMCBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c16-13-5-2-1-3-11(13)10-15(8-6-13)12-4-7-14-9-12/h11-12,14,16H,1-10H2.
What are the key properties of 2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 224.35 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-3-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81116218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).