5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one

C27H24ClN3O3 — CID 11841530

IUPAC5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one
SMILESCOc1ccc(-c2c(Cl)nc(N3CCc4ccccc4C3)c(=O)n2-c2ccccc2)cc1OC
InChIInChI=1S/C27H24ClN3O3/c1-33-22-13-12-19(16-23(22)34-2)24-25(28)29-26(27(32)31(24)21-10-4-3-5-11-21)30-15-14-18-8-6-7-9-20(18)17-30/h3-13,16H,14-15,17H2,1-2H3
InChIKeyLTDIAECAJRNRAG-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.13
Rot. Bonds5

About 5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one

5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one (PubChem CID 11841530) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one.

Molecular Properties

Compound Name5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one
PubChem CID11841530
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one
SMILESCOc1ccc(-c2c(Cl)nc(N3CCc4ccccc4C3)c(=O)n2-c2ccccc2)cc1OC
InChIInChI=1S/C27H24ClN3O3/c1-33-22-13-12-19(16-23(22)34-2)24-25(28)29-26(27(32)31(24)21-10-4-3-5-11-21)30-15-14-18-8-6-7-9-20(18)17-30/h3-13,16H,14-15,17H2,1-2H3
InChIKeyLTDIAECAJRNRAG-UHFFFAOYSA-N
XLogP5.13
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one?
The IUPAC name of 5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one (CID 11841530) is 5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one.
What is the SMILES notation for 5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one?
The canonical SMILES for 5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one is COc1ccc(-c2c(Cl)nc(N3CCc4ccccc4C3)c(=O)n2-c2ccccc2)cc1OC.
What is the InChIKey of 5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one?
The InChIKey is LTDIAECAJRNRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-33-22-13-12-19(16-23(22)34-2)24-25(28)29-26(27(32)31(24)21-10-4-3-5-11-21)30-15-14-18-8-6-7-9-20(18)17-30/h3-13,16H,14-15,17H2,1-2H3.
What are the key properties of 5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one?
5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one has a molecular weight of 473.96 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one is sourced from PubChem (CID 11841530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).