[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

C14H18N2O2 — CID 107220385

IUPAC[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1)N1CC(CO)C1
InChIInChI=1S/C14H18N2O2/c17-9-10-7-16(8-10)14(18)13-5-11-3-1-2-4-12(11)6-15-13/h1-4,10,13,15,17H,5-9H2
InChIKeyRHEGBQVVLQHBIN-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.15
Rot. Bonds2

About [3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (PubChem CID 107220385) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is [3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
PubChem CID107220385
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1)N1CC(CO)C1
InChIInChI=1S/C14H18N2O2/c17-9-10-7-16(8-10)14(18)13-5-11-3-1-2-4-12(11)6-15-13/h1-4,10,13,15,17H,5-9H2
InChIKeyRHEGBQVVLQHBIN-UHFFFAOYSA-N
XLogP0.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 81422561
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
[2-(hydroxymethyl)morpholin-4-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 81203025
[2-(hydroxymethyl)morpholin-4-yl]-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 104896735
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 104958576
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104937385
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720034
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
(3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 107219578

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The IUPAC name of [3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (CID 107220385) is [3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The canonical SMILES for [3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is O=C(C1Cc2ccccc2CN1)N1CC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The InChIKey is RHEGBQVVLQHBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-9-10-7-16(8-10)14(18)13-5-11-3-1-2-4-12(11)6-15-13/h1-4,10,13,15,17H,5-9H2.
What are the key properties of [3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone has a molecular weight of 246.31 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is sourced from PubChem (CID 107220385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).