2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile

C19H25N3O3 — CID 110449479

IUPAC2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOCCCN1C(=O)c2c(OC3CCN(C)CC3)cccc2C1C#N
InChIInChI=1S/C19H25N3O3/c1-21-10-7-14(8-11-21)25-17-6-3-5-15-16(13-20)22(9-4-12-24-2)19(23)18(15)17/h3,5-6,14,16H,4,7-12H2,1-2H3
InChIKeyWVGDIQLXZLFIOB-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.22
Rot. Bonds6

About 2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile

2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110449479) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110449479
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOCCCN1C(=O)c2c(OC3CCN(C)CC3)cccc2C1C#N
InChIInChI=1S/C19H25N3O3/c1-21-10-7-14(8-11-21)25-17-6-3-5-15-16(13-20)22(9-4-12-24-2)19(23)18(15)17/h3,5-6,14,16H,4,7-12H2,1-2H3
InChIKeyWVGDIQLXZLFIOB-UHFFFAOYSA-N
XLogP2.22
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R,5S)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52947735
2-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethoxy]benzonitrile
CID 934406
(+/-)-7-isopropoxy-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one
CID 11231392
(+/-)-1,3,4,10b-tetrahydro-7-methoxy-pyrazino[2,1-a]isoindol-6(2H)-one
CID 11290492
1-(2-Methoxybenzoyl)-2-phenylpyrrolidine-2-carbonitrile
CID 659881
3-[[(1R,5S)-8-[1-(2-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52947593
2-Methyl-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
CID 155547818
3-(7-Methoxy-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 71518075
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67193184
7-Methoxy-2,3-dihydroisoindol-1-one
CID 55265626
2-Ethoxyphenyl 2-methylpiperidyl ketone
CID 2932679
3-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-methylbenzamide
CID 49865922

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile (CID 110449479) is 2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile is COCCCN1C(=O)c2c(OC3CCN(C)CC3)cccc2C1C#N.
What is the InChIKey of 2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is WVGDIQLXZLFIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-21-10-7-14(8-11-21)25-17-6-3-5-15-16(13-20)22(9-4-12-24-2)19(23)18(15)17/h3,5-6,14,16H,4,7-12H2,1-2H3.
What are the key properties of 2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile?
2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 343.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-4-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).