3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide

C21H25N3O3 — CID 121153630

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CC(N3CCc4ccccc4C3)C2)c(OC)c1
InChIInChI=1S/C21H25N3O3/c1-26-18-7-8-19(20(11-18)27-2)22-21(25)24-13-17(14-24)23-10-9-15-5-3-4-6-16(15)12-23/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,22,25)
InChIKeyORASYUHEUDHNML-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.98
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide (PubChem CID 121153630) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide
PubChem CID121153630
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CC(N3CCc4ccccc4C3)C2)c(OC)c1
InChIInChI=1S/C21H25N3O3/c1-26-18-7-8-19(20(11-18)27-2)22-21(25)24-13-17(14-24)23-10-9-15-5-3-4-6-16(15)12-23/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,22,25)
InChIKeyORASYUHEUDHNML-UHFFFAOYSA-N
XLogP2.98
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
CID 20907631
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
CID 121153325
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide
CID 121153626
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 121153357
N-(5-chloro-2,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 23934669
(1R)-N-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772045
(3S)-N-(2,4-dimethoxyphenyl)-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 125130524
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 121153604
N-(2,4-dimethoxyphenyl)-3-pyridin-2-yloxyazetidine-1-carboxamide
CID 122247300
3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,4-dimethoxyanilino)-3-pyridinyl]methanone
CID 109158459
N-(2,4-dimethoxyphenyl)-3-(2,5-dioxoimidazolidin-1-yl)pyrrolidine-1-carboxamide
CID 121160046
N-(2,4-dimethoxyphenyl)-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112429

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide (CID 121153630) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide is COc1ccc(NC(=O)N2CC(N3CCc4ccccc4C3)C2)c(OC)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide?
The InChIKey is ORASYUHEUDHNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-26-18-7-8-19(20(11-18)27-2)22-21(25)24-13-17(14-24)23-10-9-15-5-3-4-6-16(15)12-23/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,22,25).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide is sourced from PubChem (CID 121153630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).