(10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

C13H15NO2 — CID 134966518

IUPAC(10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESO=C1CC[C@H]2[C@H](CO)c3ccccc3CN12
InChIInChI=1S/C13H15NO2/c15-8-11-10-4-2-1-3-9(10)7-14-12(11)5-6-13(14)16/h1-4,11-12,15H,5-8H2/t11-,12+/m1/s1
InChIKeyFRGXGSHBMBPCJJ-NEPJUHHUSA-N
MW217.27 g/mol
LogP1.27
Rot. Bonds1

About (10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

(10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (PubChem CID 134966518) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.

Molecular Properties

Compound Name(10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
PubChem CID134966518
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESO=C1CC[C@H]2[C@H](CO)c3ccccc3CN12
InChIInChI=1S/C13H15NO2/c15-8-11-10-4-2-1-3-9(10)7-14-12(11)5-6-13(14)16/h1-4,11-12,15H,5-8H2/t11-,12+/m1/s1
InChIKeyFRGXGSHBMBPCJJ-NEPJUHHUSA-N
XLogP1.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Hydroxy-5,5-dimethyl-1,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinolin-3(2H)-one
CID 589128
2'-hydroxy-1',2',6',10b'-tetrahydro-3'H-spiro[cyclopentane-1,5'-pyrrolo[2,1-a]isoquinolin]-3'-one
CID 4536409
(5S,10bR)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15511540
(5S,10bR)-5-(hydroxymethyl)-10b-methyl-2,2-bis(prop-2-enyl)-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 122177941
(5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,4'-cyclopentene]-3-one
CID 122177943
(5S,10bR)-5-(hydroxymethyl)-10b-methylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,1'-cyclopentane]-3-one
CID 122177944
7,8-bis(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 155516999
Tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 4314166
5-(4-Fluorophenyl)-7-hydroxyhexahydroindolizin-3-one
CID 67461439
5-(3,4-Difluorophenyl)-7-hydroxyhexahydroindolizin-3-one
CID 67464923
8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 170698028
(6S,12bS)-6-(hydroxymethyl)-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one
CID 399507

Frequently Asked Questions

What is the IUPAC name of (10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The IUPAC name of (10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (CID 134966518) is (10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.
What is the SMILES notation for (10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The canonical SMILES for (10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is O=C1CC[C@H]2[C@H](CO)c3ccccc3CN12.
What is the InChIKey of (10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The InChIKey is FRGXGSHBMBPCJJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15NO2/c15-8-11-10-4-2-1-3-9(10)7-14-12(11)5-6-13(14)16/h1-4,11-12,15H,5-8H2/t11-,12+/m1/s1.
What are the key properties of (10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
(10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one has a molecular weight of 217.27 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is sourced from PubChem (CID 134966518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).