[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone

C20H22N2O2 — CID 121153325

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC(N3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C20H22N2O2/c1-24-19-8-4-7-16(11-19)20(23)22-13-18(14-22)21-10-9-15-5-2-3-6-17(15)12-21/h2-8,11,18H,9-10,12-14H2,1H3
InChIKeyOXOHUAIWSVRWND-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.58
Rot. Bonds3

About [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone

[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 121153325) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID121153325
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC(N3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C20H22N2O2/c1-24-19-8-4-7-16(11-19)20(23)22-13-18(14-22)21-10-9-15-5-2-3-6-17(15)12-21/h2-8,11,18H,9-10,12-14H2,1H3
InChIKeyOXOHUAIWSVRWND-UHFFFAOYSA-N
XLogP2.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 121153337
1-[4-[1-(3-methoxybenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
CID 84579499
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 119099906
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide
CID 121153630
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile
CID 121153318
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(4-methylquinolin-6-yl)methanone
CID 121153452
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 121153357
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone
CID 42863852
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 125129968
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone (CID 121153325) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CC(N3CCc4ccccc4C3)C2)c1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is OXOHUAIWSVRWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-24-19-8-4-7-16(11-19)20(23)22-13-18(14-22)21-10-9-15-5-2-3-6-17(15)12-21/h2-8,11,18H,9-10,12-14H2,1H3.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 322.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 121153325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).