(1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

C12H13NO3 — CID 45093566

IUPAC(1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESO=C1[C@@H](O)[C@@H](O)[C@H]2c3ccccc3CCN12
InChIInChI=1S/C12H13NO3/c14-10-9-8-4-2-1-3-7(8)5-6-13(9)12(16)11(10)15/h1-4,9-11,14-15H,5-6H2/t9-,10+,11+/m1/s1
InChIKeyLHMJWBVMTMUYPX-VWYCJHECSA-N
MW219.24 g/mol
LogP-0.15
Rot. Bonds

About (1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

(1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 45093566) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name(1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
PubChem CID45093566
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESO=C1[C@@H](O)[C@@H](O)[C@H]2c3ccccc3CCN12
InChIInChI=1S/C12H13NO3/c14-10-9-8-4-2-1-3-7(8)5-6-13(9)12(16)11(10)15/h1-4,9-11,14-15H,5-6H2/t9-,10+,11+/m1/s1
InChIKeyLHMJWBVMTMUYPX-VWYCJHECSA-N
XLogP-0.15
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one with MolForge

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Related Compounds

methyl 2-hydroxy-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 14141086
(1R,2R)-11,14-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaen-12-one
CID 11098751
(1R,12R,16S)-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one
CID 102457122
(13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid
CID 51659728
1-methoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 141163382
1-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one
CID 177473444
2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 4314166
(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
(1R,2R)-1-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 14476580
1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 67140949
2-[(1S,8bR)-1,3,4,8b-tetrahydroazirino[2,1-a]isoquinolin-1-yl]ethynyl-trimethylsilane
CID 11831582
(5S,13bR)-5-phenyl-5,8,9,13b-tetrahydroisoquinolino[1,2-a]isoquinolin-6-one
CID 170913650

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of (1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (CID 45093566) is (1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for (1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for (1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is O=C1[C@@H](O)[C@@H](O)[C@H]2c3ccccc3CCN12.
What is the InChIKey of (1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is LHMJWBVMTMUYPX-VWYCJHECSA-N. The full InChI is InChI=1S/C12H13NO3/c14-10-9-8-4-2-1-3-7(8)5-6-13(9)12(16)11(10)15/h1-4,9-11,14-15H,5-6H2/t9-,10+,11+/m1/s1.
What are the key properties of (1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
(1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 219.24 g/mol, XLogP of -0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10bR)-1,2-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 45093566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).