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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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).