3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile

C20H23N3O3 — CID 55718459

IUPAC3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCn2cccc2C1C
InChIInChI=1S/C20H23N3O3/c1-15-17-5-3-9-22(17)10-11-23(15)20(24)6-4-12-26-18-8-7-16(14-21)13-19(18)25-2/h3,5,7-9,13,15H,4,6,10-12H2,1-2H3
InChIKeyBVXJSCIVSNHMQB-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.13
Rot. Bonds6

About 3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile

3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile (PubChem CID 55718459) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile
PubChem CID55718459
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCn2cccc2C1C
InChIInChI=1S/C20H23N3O3/c1-15-17-5-3-9-22(17)10-11-23(15)20(24)6-4-12-26-18-8-7-16(14-21)13-19(18)25-2/h3,5,7-9,13,15H,4,6,10-12H2,1-2H3
InChIKeyBVXJSCIVSNHMQB-UHFFFAOYSA-N
XLogP3.13
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.13
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

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3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile
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3-methyl-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile (CID 55718459) is 3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile is COc1cc(C#N)ccc1OCCCC(=O)N1CCn2cccc2C1C.
What is the InChIKey of 3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile?
The InChIKey is BVXJSCIVSNHMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15-17-5-3-9-22(17)10-11-23(15)20(24)6-4-12-26-18-8-7-16(14-21)13-19(18)25-2/h3,5,7-9,13,15H,4,6,10-12H2,1-2H3.
What are the key properties of 3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile?
3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile has a molecular weight of 353.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile is sourced from PubChem (CID 55718459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).