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

C21H25N3O — CID 121153337

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CC(N3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C21H25N3O/c1-22(2)19-9-5-8-17(12-19)21(25)24-14-20(15-24)23-11-10-16-6-3-4-7-18(16)13-23/h3-9,12,20H,10-11,13-15H2,1-2H3
InChIKeyYMJRGFNIEMFKPB-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.64
Rot. Bonds3

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

[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone (PubChem CID 121153337) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone
PubChem CID121153337
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CC(N3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C21H25N3O/c1-22(2)19-9-5-8-17(12-19)21(25)24-14-20(15-24)23-11-10-16-6-3-4-7-18(16)13-23/h3-9,12,20H,10-11,13-15H2,1-2H3
InChIKeyYMJRGFNIEMFKPB-UHFFFAOYSA-N
XLogP2.64
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.64
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-methoxyphenyl)methanone
CID 121153325
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(4-methylquinolin-6-yl)methanone
CID 121153452
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399
[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909
[3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone
CID 46100791
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 121153510
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile
CID 121153318
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 119099906
[3-(dimethylamino)phenyl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178515
[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
[4-(3,4-dichlorophenyl)phenyl]-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121153401

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone (CID 121153337) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone is CN(C)c1cccc(C(=O)N2CC(N3CCc4ccccc4C3)C2)c1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The InChIKey is YMJRGFNIEMFKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-22(2)19-9-5-8-17(12-19)21(25)24-14-20(15-24)23-11-10-16-6-3-4-7-18(16)13-23/h3-9,12,20H,10-11,13-15H2,1-2H3.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone has a molecular weight of 335.45 g/mol, XLogP of 2.64, 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-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 121153337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).