(4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one

C16H19NO2 — CID 15102387

IUPAC(4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one
SMILESO=C1[C@H](O)[C@@H]2CCCC[C@@]23c2ccccc2CCN13
InChIInChI=1S/C16H19NO2/c18-14-13-7-3-4-9-16(13)12-6-2-1-5-11(12)8-10-17(16)15(14)19/h1-2,5-6,13-14,18H,3-4,7-10H2/t13-,14+,16+/m0/s1
InChIKeyXNAPJYJYRSDPIU-SQWLQELKSA-N
MW257.33 g/mol
LogP1.83
Rot. Bonds

About (4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one

(4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one (PubChem CID 15102387) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one.

Molecular Properties

Compound Name(4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one
PubChem CID15102387
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one
SMILESO=C1[C@H](O)[C@@H]2CCCC[C@@]23c2ccccc2CCN13
InChIInChI=1S/C16H19NO2/c18-14-13-7-3-4-9-16(13)12-6-2-1-5-11(12)8-10-17(16)15(14)19/h1-2,5-6,13-14,18H,3-4,7-10H2/t13-,14+,16+/m0/s1
InChIKeyXNAPJYJYRSDPIU-SQWLQELKSA-N
XLogP1.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.83
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
1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-(1-methylpyrrolidin-3-yl)ethanone
CID 155390458
(6S,12bS)-6-(hydroxymethyl)-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one
CID 399507
(5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 11229998
(3S,4S)-3-[[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethyl]-1-benzyl-4-hydroxypyrrolidine-2,5-dione
CID 16069379
1,5,6,10b-Tetrahydro-2-hydroxypyrrolo(2,1-a)isoquinolin-3(2H)-one
CID 129795973
(10R,10aS)-10-(hydroxymethyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 134966518

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one?
The IUPAC name of (4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one (CID 15102387) is (4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one.
What is the SMILES notation for (4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one?
The canonical SMILES for (4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one is O=C1[C@H](O)[C@@H]2CCCC[C@@]23c2ccccc2CCN13.
What is the InChIKey of (4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one?
The InChIKey is XNAPJYJYRSDPIU-SQWLQELKSA-N. The full InChI is InChI=1S/C16H19NO2/c18-14-13-7-3-4-9-16(13)12-6-2-1-5-11(12)8-10-17(16)15(14)19/h1-2,5-6,13-14,18H,3-4,7-10H2/t13-,14+,16+/m0/s1.
What are the key properties of (4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one?
(4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one has a molecular weight of 257.33 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,13bS)-5-hydroxy-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-6-one is sourced from PubChem (CID 15102387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).