(5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one

C14H17NO2 — CID 11229998

IUPAC(5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
SMILESC[C@@]12CCC(=O)N1[C@H](CO)Cc1ccccc12
InChIInChI=1S/C14H17NO2/c1-14-7-6-13(17)15(14)11(9-16)8-10-4-2-3-5-12(10)14/h2-5,11,16H,6-9H2,1H3/t11-,14-/m0/s1
InChIKeyQIMWPAMDRZBKBA-FZMZJTMJSA-N
MW231.29 g/mol
LogP1.44
Rot. Bonds1

About (5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one

(5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 11229998) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name(5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
PubChem CID11229998
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
SMILESC[C@@]12CCC(=O)N1[C@H](CO)Cc1ccccc12
InChIInChI=1S/C14H17NO2/c1-14-7-6-13(17)15(14)11(9-16)8-10-4-2-3-5-12(10)14/h2-5,11,16H,6-9H2,1H3/t11-,14-/m0/s1
InChIKeyQIMWPAMDRZBKBA-FZMZJTMJSA-N
XLogP1.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one with MolForge

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Related Compounds

2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3305179
2-(1-Benzyl-2-hydroxyethyl)-1-isoindolinone
CID 3749329
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
2-Acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one
CID 56666175
(3S)-2-[(Z)-octadec-9-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 145969063
(3S)-2-acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2303227
(5S,10bR)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15511540
(5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 122177933
(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

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of (5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one (CID 11229998) is (5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for (5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for (5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one is C[C@@]12CCC(=O)N1[C@H](CO)Cc1ccccc12.
What is the InChIKey of (5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is QIMWPAMDRZBKBA-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14-7-6-13(17)15(14)11(9-16)8-10-4-2-3-5-12(10)14/h2-5,11,16H,6-9H2,1H3/t11-,14-/m0/s1.
What are the key properties of (5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
(5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 231.29 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 11229998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).