7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one

C23H24ClN3O3 — CID 166572567

IUPAC7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(CN2CCc3c(cc(Cl)cc3-c3nc(C)cn3C)C2=O)cc(OC)c1
InChIInChI=1S/C23H24ClN3O3/c1-14-12-26(2)22(25-14)20-9-16(24)10-21-19(20)5-6-27(23(21)28)13-15-7-17(29-3)11-18(8-15)30-4/h7-12H,5-6,13H2,1-4H3
InChIKeyLQVDVTDCUCZNMG-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.26
Rot. Bonds5

About 7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one

7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 166572567) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID166572567
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(CN2CCc3c(cc(Cl)cc3-c3nc(C)cn3C)C2=O)cc(OC)c1
InChIInChI=1S/C23H24ClN3O3/c1-14-12-26(2)22(25-14)20-9-16(24)10-21-19(20)5-6-27(23(21)28)13-15-7-17(29-3)11-18(8-15)30-4/h7-12H,5-6,13H2,1-4H3
InChIKeyLQVDVTDCUCZNMG-UHFFFAOYSA-N
XLogP4.26
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one
CID 166572596
2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one
CID 4054509
2-(4-chlorophenyl)-7-[(3,5-dimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865239
2-[(3-chloro-4-fluorophenyl)methyl]-8-methoxy-6-methyl-3,4-dihydro-2,6-naphthyridine-1,7-dione
CID 69060305
2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 175867188
6-[(3-chloro-4-fluorophenyl)methyl]-4-methoxy-2-methyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxylic acid
CID 69063385
6-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 59138906
7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid
CID 143047326
N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 4245348
1-[(3-amino-5-methoxyphenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 81150887
3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid
CID 22482139
ethyl 4-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-7,8-dihydro-2,6-naphthyridine-1-carboxylate
CID 67515740

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one (CID 166572567) is 7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one is COc1cc(CN2CCc3c(cc(Cl)cc3-c3nc(C)cn3C)C2=O)cc(OC)c1.
What is the InChIKey of 7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is LQVDVTDCUCZNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-14-12-26(2)22(25-14)20-9-16(24)10-21-19(20)5-6-27(23(21)28)13-15-7-17(29-3)11-18(8-15)30-4/h7-12H,5-6,13H2,1-4H3.
What are the key properties of 7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one?
7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 425.92 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(3,5-dimethoxyphenyl)methyl]-5-(1,4-dimethylimidazol-2-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166572567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).