2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile

C22H21N3O2 — CID 11175802

IUPAC2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile
SMILESCn1c(C#N)c(-c2ccccc2)c2cc(OC3CCNCC3)ccc2c1=O
InChIInChI=1S/C22H21N3O2/c1-25-20(14-23)21(15-5-3-2-4-6-15)19-13-17(7-8-18(19)22(25)26)27-16-9-11-24-12-10-16/h2-8,13,16,24H,9-12H2,1H3
InChIKeyLBOCFGFXJJFAJS-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.21
Rot. Bonds3

About 2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile

2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile (PubChem CID 11175802) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile
PubChem CID11175802
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile
SMILESCn1c(C#N)c(-c2ccccc2)c2cc(OC3CCNCC3)ccc2c1=O
InChIInChI=1S/C22H21N3O2/c1-25-20(14-23)21(15-5-3-2-4-6-15)19-13-17(7-8-18(19)22(25)26)27-16-9-11-24-12-10-16/h2-8,13,16,24H,9-12H2,1H3
InChIKeyLBOCFGFXJJFAJS-UHFFFAOYSA-N
XLogP3.21
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Sar-407899
CID 15604510
2-((3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1,2-dihydroisoquinolin-6-yl)oxy)acetamide
CID 10271081
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methoxybenzamide hydrochloride
CID 14783871
2-[[3-(Aminomethyl)-2-isobutyl-1-oxo-4-phenyl-1,2-dihydro-6-isoquinolinyl]oxy]acetamide hydrochloride
CID 22175361
4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile
CID 25218020
4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide
CID 68504537
4-methoxy-N-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)benzamide
CID 739206
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]benzamide
CID 11569883
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]benzamide
CID 11662896
4-butoxy-N-(2-phenylethyl)benzamide
CID 1735927
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-ethoxybenzamide
CID 4144089
N-(1-Cyclohexylmethyl-piperidin-4-ylmethyl)-4-ethoxy-benzamide
CID 6489658

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile?
The IUPAC name of 2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile (CID 11175802) is 2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile.
What is the SMILES notation for 2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile?
The canonical SMILES for 2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile is Cn1c(C#N)c(-c2ccccc2)c2cc(OC3CCNCC3)ccc2c1=O.
What is the InChIKey of 2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile?
The InChIKey is LBOCFGFXJJFAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-25-20(14-23)21(15-5-3-2-4-6-15)19-13-17(7-8-18(19)22(25)26)27-16-9-11-24-12-10-16/h2-8,13,16,24H,9-12H2,1H3.
What are the key properties of 2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile?
2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-4-phenyl-6-piperidin-4-yloxyisoquinoline-3-carbonitrile is sourced from PubChem (CID 11175802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).