8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C27H27N5O3 — CID 166137881

IUPAC8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCOCCN1CCc2cc(-c3cnc4n[nH]c(-c5ccc6c(c5)OCCNC6=O)c4c3)ccc2C1
InChIInChI=1S/C27H27N5O3/c1-34-11-9-32-8-6-18-12-17(2-3-20(18)16-32)21-13-23-25(30-31-26(23)29-15-21)19-4-5-22-24(14-19)35-10-7-28-27(22)33/h2-5,12-15H,6-11,16H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyPJUSHQUFLVHDHJ-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.42
Rot. Bonds5

About 8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 166137881) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID166137881
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCOCCN1CCc2cc(-c3cnc4n[nH]c(-c5ccc6c(c5)OCCNC6=O)c4c3)ccc2C1
InChIInChI=1S/C27H27N5O3/c1-34-11-9-32-8-6-18-12-17(2-3-20(18)16-32)21-13-23-25(30-31-26(23)29-15-21)19-4-5-22-24(14-19)35-10-7-28-27(22)33/h2-5,12-15H,6-11,16H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyPJUSHQUFLVHDHJ-UHFFFAOYSA-N
XLogP3.42
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167207159
7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 166137976
9-methyl-8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167207316
8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]spiro[2,4-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-5-one
CID 166137981
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
CID 162691626
7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167925012
7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 166137831
8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 171761355
2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 58289803
3-(4-ethylsulfonylphenyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
CID 166137814
[3-[3-(2,3-dihydro-1H-indol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 70840387
6-[3-[3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 166137730

Frequently Asked Questions

What is the IUPAC name of 8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 166137881) is 8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is COCCN1CCc2cc(-c3cnc4n[nH]c(-c5ccc6c(c5)OCCNC6=O)c4c3)ccc2C1.
What is the InChIKey of 8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is PJUSHQUFLVHDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-34-11-9-32-8-6-18-12-17(2-3-20(18)16-32)21-13-23-25(30-31-26(23)29-15-21)19-4-5-22-24(14-19)35-10-7-28-27(22)33/h2-5,12-15H,6-11,16H2,1H3,(H,28,33)(H,29,30,31).
What are the key properties of 8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 469.55 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 166137881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).