[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone

C24H22N4O3 — CID 45274978

IUPAC[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1CC(Oc2cc(-c3cccc(CO)c3)cc3ccncc23)C1
InChIInChI=1S/C24H22N4O3/c1-27-15-26-11-22(27)24(30)28-12-20(13-28)31-23-9-19(8-18-5-6-25-10-21(18)23)17-4-2-3-16(7-17)14-29/h2-11,15,20,29H,12-14H2,1H3
InChIKeyPFWRBTJVESIRJA-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.03
Rot. Bonds5

About [3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone

[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 45274978) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is [3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone
PubChem CID45274978
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1CC(Oc2cc(-c3cccc(CO)c3)cc3ccncc23)C1
InChIInChI=1S/C24H22N4O3/c1-27-15-26-11-22(27)24(30)28-12-20(13-28)31-23-9-19(8-18-5-6-25-10-21(18)23)17-4-2-3-16(7-17)14-29/h2-11,15,20,29H,12-14H2,1H3
InChIKeyPFWRBTJVESIRJA-UHFFFAOYSA-N
XLogP3.03
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The IUPAC name of [3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone (CID 45274978) is [3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for [3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for [3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone is Cn1cncc1C(=O)N1CC(Oc2cc(-c3cccc(CO)c3)cc3ccncc23)C1.
What is the InChIKey of [3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The InChIKey is PFWRBTJVESIRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-27-15-26-11-22(27)24(30)28-12-20(13-28)31-23-9-19(8-18-5-6-25-10-21(18)23)17-4-2-3-16(7-17)14-29/h2-11,15,20,29H,12-14H2,1H3.
What are the key properties of [3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone?
[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 414.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 45274978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).