(3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

C15H20N2O2 — CID 107219578

IUPAC(3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESCCC1(O)CN(C(=O)[C@@H]2Cc3ccccc3CN2)C1
InChIInChI=1S/C15H20N2O2/c1-2-15(19)9-17(10-15)14(18)13-7-11-5-3-4-6-12(11)8-16-13/h3-6,13,16,19H,2,7-10H2,1H3/t13-/m0/s1
InChIKeyGDJJUGHJWRFYDE-ZDUSSCGKSA-N
MW260.34 g/mol
LogP0.68
Rot. Bonds2

About (3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

(3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (PubChem CID 107219578) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
PubChem CID107219578
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESCCC1(O)CN(C(=O)[C@@H]2Cc3ccccc3CN2)C1
InChIInChI=1S/C15H20N2O2/c1-2-15(19)9-17(10-15)14(18)13-7-11-5-3-4-6-12(11)8-16-13/h3-6,13,16,19H,2,7-10H2,1H3/t13-/m0/s1
InChIKeyGDJJUGHJWRFYDE-ZDUSSCGKSA-N
XLogP0.68
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
5-azaspiro[2.4]heptan-5-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 169157630
(3-ethyl-3-hydroxyazetidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107127094
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63633373
[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220385
(4-methoxypiperidin-1-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 61156076
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
(2,2-dimethylmorpholin-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 104896186
(3-ethyl-3-hydroxyazetidin-1-yl)-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)methanone
CID 107219635

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The IUPAC name of (3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (CID 107219578) is (3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.
What is the SMILES notation for (3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The canonical SMILES for (3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is CCC1(O)CN(C(=O)[C@@H]2Cc3ccccc3CN2)C1.
What is the InChIKey of (3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The InChIKey is GDJJUGHJWRFYDE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-2-15(19)9-17(10-15)14(18)13-7-11-5-3-4-6-12(11)8-16-13/h3-6,13,16,19H,2,7-10H2,1H3/t13-/m0/s1.
What are the key properties of (3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
(3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone has a molecular weight of 260.34 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is sourced from PubChem (CID 107219578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).