2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone

C25H25N3O2 — CID 148639307

IUPAC2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)c4ccc(OC(C)C)cc4)cc3c2)n1C
InChIInChI=1S/C25H25N3O2/c1-16(2)30-23-9-7-18(8-10-23)25(29)13-22-12-21-11-19(5-6-20(21)14-27-22)24-15-26-17(3)28(24)4/h5-12,14-16H,13H2,1-4H3
InChIKeyNJRVIZSPIADSIP-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.16
Rot. Bonds6

About 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone

2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone (PubChem CID 148639307) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone
PubChem CID148639307
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)c4ccc(OC(C)C)cc4)cc3c2)n1C
InChIInChI=1S/C25H25N3O2/c1-16(2)30-23-9-7-18(8-10-23)25(29)13-22-12-21-11-19(5-6-20(21)14-27-22)24-15-26-17(3)28(24)4/h5-12,14-16H,13H2,1-4H3
InChIKeyNJRVIZSPIADSIP-UHFFFAOYSA-N
XLogP5.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone (CID 148639307) is 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone is Cc1ncc(-c2ccc3cnc(CC(=O)c4ccc(OC(C)C)cc4)cc3c2)n1C.
What is the InChIKey of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone?
The InChIKey is NJRVIZSPIADSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-16(2)30-23-9-7-18(8-10-23)25(29)13-22-12-21-11-19(5-6-20(21)14-27-22)24-15-26-17(3)28(24)4/h5-12,14-16H,13H2,1-4H3.
What are the key properties of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone?
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone has a molecular weight of 399.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 148639307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).