7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one

C20H17N3O4 — CID 138380939

IUPAC7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc2c(cc1-c1nccn1-c1ccc3c(c1)C(=O)NCC3)OCO2
InChIInChI=1S/C20H17N3O4/c1-25-16-10-18-17(26-11-27-18)9-15(16)19-21-6-7-23(19)13-3-2-12-4-5-22-20(24)14(12)8-13/h2-3,6-10H,4-5,11H2,1H3,(H,22,24)
InChIKeyNDNVKXZFHUMIQO-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.56
Rot. Bonds3

About 7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one

7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 138380939) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID138380939
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc2c(cc1-c1nccn1-c1ccc3c(c1)C(=O)NCC3)OCO2
InChIInChI=1S/C20H17N3O4/c1-25-16-10-18-17(26-11-27-18)9-15(16)19-21-6-7-23(19)13-3-2-12-4-5-22-20(24)14(12)8-13/h2-3,6-10H,4-5,11H2,1H3,(H,22,24)
InChIKeyNDNVKXZFHUMIQO-UHFFFAOYSA-N
XLogP2.56
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138383432
2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid
CID 138377869
7-[2-(5-propylfuran-2-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138381607
7-[2-[5-(1H-pyrazol-5-yl)furan-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138381450
7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid
CID 154920241
7-[2-[4-(2-aminoethyl)phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138807286
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-propan-2-ylimidazole
CID 162638690
7-[2-[5-(piperidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138386634
(2E)-7,8-dimethoxy-2-trimethylsilyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),2,4(9),5,7,14,16(20)-heptaen-10-one
CID 10812316
5-(6-methoxy-1,3-benzodioxol-5-yl)-1-methylpyrazole
CID 162636292
5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one
CID 157011122
(5R)-5-[2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]-1-methylpiperidin-2-one
CID 96571221

Frequently Asked Questions

What is the IUPAC name of 7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 138380939) is 7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one is COc1cc2c(cc1-c1nccn1-c1ccc3c(c1)C(=O)NCC3)OCO2.
What is the InChIKey of 7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is NDNVKXZFHUMIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-25-16-10-18-17(26-11-27-18)9-15(16)19-21-6-7-23(19)13-3-2-12-4-5-22-20(24)14(12)8-13/h2-3,6-10H,4-5,11H2,1H3,(H,22,24).
What are the key properties of 7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 363.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 138380939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).