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

C16H22N2O — CID 122177933

IUPAC(5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
SMILESCN(C)C[C@@H]1Cc2ccccc2[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C16H22N2O/c1-16-9-8-15(19)18(16)13(11-17(2)3)10-12-6-4-5-7-14(12)16/h4-7,13H,8-11H2,1-3H3/t13-,16+/m0/s1
InChIKeyRYSHMQCJWKFXFG-XJKSGUPXSA-N
MW258.36 g/mol
LogP2.01
Rot. Bonds2

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

(5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 122177933) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name(5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
PubChem CID122177933
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name(5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
SMILESCN(C)C[C@@H]1Cc2ccccc2[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C16H22N2O/c1-16-9-8-15(19)18(16)13(11-17(2)3)10-12-6-4-5-7-14(12)16/h4-7,13H,8-11H2,1-3H3/t13-,16+/m0/s1
InChIKeyRYSHMQCJWKFXFG-XJKSGUPXSA-N
XLogP2.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one (CID 122177933) is (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one is CN(C)C[C@@H]1Cc2ccccc2[C@@]2(C)CCC(=O)N12.
What is the InChIKey of (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is RYSHMQCJWKFXFG-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16-9-8-15(19)18(16)13(11-17(2)3)10-12-6-4-5-7-14(12)16/h4-7,13H,8-11H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
(5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 258.36 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 122177933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).