2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile

C26H27N3O4 — CID 178067554

IUPAC2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile
SMILESCOc1cc(-c2coc3cc(OCCN4CCCC4)ccc23)cc2c1C(=O)N(CC#N)CC2
InChIInChI=1S/C26H27N3O4/c1-31-24-15-19(14-18-6-10-29(11-7-27)26(30)25(18)24)22-17-33-23-16-20(4-5-21(22)23)32-13-12-28-8-2-3-9-28/h4-5,14-17H,2-3,6,8-13H2,1H3
InChIKeyAMMJIKSYAKQPHL-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.10
Rot. Bonds7

About 2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile

2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile (PubChem CID 178067554) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile
PubChem CID178067554
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile
SMILESCOc1cc(-c2coc3cc(OCCN4CCCC4)ccc23)cc2c1C(=O)N(CC#N)CC2
InChIInChI=1S/C26H27N3O4/c1-31-24-15-19(14-18-6-10-29(11-7-27)26(30)25(18)24)22-17-33-23-16-20(4-5-21(22)23)32-13-12-28-8-2-3-9-28/h4-5,14-17H,2-3,6,8-13H2,1H3
InChIKeyAMMJIKSYAKQPHL-UHFFFAOYSA-N
XLogP4.10
TPSA78.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile
CID 178067649
3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile
CID 178067703
4-[6-[2-(azetidin-1-yl)ethoxy]-1-benzofuran-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide
CID 178067522
2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-[6-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]-1-benzofuran-3-yl]benzamide
CID 178067571
N-cyclopropyl-2-(difluoromethoxy)-6-[(1-methylazetidin-3-yl)methoxy]-4-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]benzamide
CID 178067721
1-[2-[3-(6-methoxy-2-phenyl-1-benzofuran-3-yl)-4-methylphenoxy]ethyl]piperidine;hydrochloride
CID 67634824
2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one
CID 127036654
2-[4-[5-[[3-(4-cyanophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 25064630
1-[2-[7-[2-(azetidin-1-yl)ethoxy]dibenzofuran-3-yl]oxyethyl]azetidine
CID 57439372
7-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-3,4-dimethylchromen-2-one
CID 155511549
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one
CID 118723584
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
CID 118723583

Frequently Asked Questions

What is the IUPAC name of 2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile?
The IUPAC name of 2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile (CID 178067554) is 2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile.
What is the SMILES notation for 2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile?
The canonical SMILES for 2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile is COc1cc(-c2coc3cc(OCCN4CCCC4)ccc23)cc2c1C(=O)N(CC#N)CC2.
What is the InChIKey of 2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile?
The InChIKey is AMMJIKSYAKQPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-31-24-15-19(14-18-6-10-29(11-7-27)26(30)25(18)24)22-17-33-23-16-20(4-5-21(22)23)32-13-12-28-8-2-3-9-28/h4-5,14-17H,2-3,6,8-13H2,1H3.
What are the key properties of 2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile?
2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile has a molecular weight of 445.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methoxy-1-oxo-6-[6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-yl]-3,4-dihydroisoquinolin-2-yl]acetonitrile is sourced from PubChem (CID 178067554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).