2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide

C24H26N4O2 — CID 24734398

IUPAC2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CC1c2ccccc2CCN1C1CN(C(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C24H26N4O2/c1-26(2)23(29)13-22-21-9-4-3-7-18(21)10-11-28(22)20-15-27(16-20)24(30)19-8-5-6-17(12-19)14-25/h3-9,12,20,22H,10-11,13,15-16H2,1-2H3
InChIKeyCCJYPEKXOICAPR-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.46
Rot. Bonds4

About 2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide

2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide (PubChem CID 24734398) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide
PubChem CID24734398
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CC1c2ccccc2CCN1C1CN(C(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C24H26N4O2/c1-26(2)23(29)13-22-21-9-4-3-7-18(21)10-11-28(22)20-15-27(16-20)24(30)19-8-5-6-17(12-19)14-25/h3-9,12,20,22H,10-11,13,15-16H2,1-2H3
InChIKeyCCJYPEKXOICAPR-UHFFFAOYSA-N
XLogP2.46
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 55580201
3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
CID 131701888
3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 131657094
3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 94822438
3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile
CID 129343097
3-(4-ethyl-3-methylpiperazine-1-carbonyl)benzonitrile
CID 63621797
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile
CID 61151051
3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile
CID 121154246
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile
CID 81211073
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
CID 110365202

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide (CID 24734398) is 2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CC1c2ccccc2CCN1C1CN(C(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide?
The InChIKey is CCJYPEKXOICAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-26(2)23(29)13-22-21-9-4-3-7-18(21)10-11-28(22)20-15-27(16-20)24(30)19-8-5-6-17(12-19)14-25/h3-9,12,20,22H,10-11,13,15-16H2,1-2H3.
What are the key properties of 2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide?
2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide has a molecular weight of 402.50 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 24734398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).