6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one

C27H25N5O2 — CID 71525067

IUPAC6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccc4c(=O)[nH]ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C27H25N5O2/c1-32(2)15-16-34-22-6-3-19(4-7-22)26-30-24(18-9-12-28-13-10-18)25(31-26)21-5-8-23-20(17-21)11-14-29-27(23)33/h3-14,17H,15-16H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyUAKBLMQWSQOPKT-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.59
Rot. Bonds7

About 6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one

6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one (PubChem CID 71525067) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one
PubChem CID71525067
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccc4c(=O)[nH]ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C27H25N5O2/c1-32(2)15-16-34-22-6-3-19(4-7-22)26-30-24(18-9-12-28-13-10-18)25(31-26)21-5-8-23-20(17-21)11-14-29-27(23)33/h3-14,17H,15-16H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyUAKBLMQWSQOPKT-UHFFFAOYSA-N
XLogP4.59
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one (CID 71525067) is 6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one is CN(C)CCOc1ccc(-c2nc(-c3ccc4c(=O)[nH]ccc4c3)c(-c3ccncc3)[nH]2)cc1.
What is the InChIKey of 6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one?
The InChIKey is UAKBLMQWSQOPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-32(2)15-16-34-22-6-3-19(4-7-22)26-30-24(18-9-12-28-13-10-18)25(31-26)21-5-8-23-20(17-21)11-14-29-27(23)33/h3-14,17H,15-16H2,1-2H3,(H,29,33)(H,30,31).
What are the key properties of 6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one?
6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one has a molecular weight of 451.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 71525067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).