4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile

C20H19N3O — CID 121153318

IUPAC4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC(N3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C20H19N3O/c21-11-15-5-7-17(8-6-15)20(24)23-13-19(14-23)22-10-9-16-3-1-2-4-18(16)12-22/h1-8,19H,9-10,12-14H2
InChIKeyADAPFWYOFGSCCQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.44
Rot. Bonds2

About 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile (PubChem CID 121153318) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile
PubChem CID121153318
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC(N3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C20H19N3O/c21-11-15-5-7-17(8-6-15)20(24)23-13-19(14-23)22-10-9-16-3-1-2-4-18(16)12-22/h1-8,19H,9-10,12-14H2
InChIKeyADAPFWYOFGSCCQ-UHFFFAOYSA-N
XLogP2.44
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.44
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]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 119099906
[4-(3,4-dichlorophenyl)phenyl]-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121153401
(4-chlorophenyl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]methanone
CID 124711067
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
CID 121153325
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 121153337
3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile
CID 121154246
[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]-(5-methylpyrazin-2-yl)methanone
CID 121153523
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-quinolin-2-ylmethanone
CID 119099914
[3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 91814665

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile (CID 121153318) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CC(N3CCc4ccccc4C3)C2)cc1.
What is the InChIKey of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile?
The InChIKey is ADAPFWYOFGSCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c21-11-15-5-7-17(8-6-15)20(24)23-13-19(14-23)22-10-9-16-3-1-2-4-18(16)12-22/h1-8,19H,9-10,12-14H2.
What are the key properties of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile?
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile has a molecular weight of 317.39 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 121153318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).