3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride

C23H23ClN4O — CID 89487438

IUPAC3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride
SMILESCc1cccc(-c2c(-c3cccc(C#N)c3)cc3n2C(CCN)CNC3=O)c1.Cl
InChIInChI=1S/C23H22N4O.ClH/c1-15-4-2-7-18(10-15)22-20(17-6-3-5-16(11-17)13-25)12-21-23(28)26-14-19(8-9-24)27(21)22;/h2-7,10-12,19H,8-9,14,24H2,1H3,(H,26,28);1H
InChIKeyGWMWEGVKZWWFEL-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.06
Rot. Bonds4

About 3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride

3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride (PubChem CID 89487438) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride
PubChem CID89487438
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride
SMILESCc1cccc(-c2c(-c3cccc(C#N)c3)cc3n2C(CCN)CNC3=O)c1.Cl
InChIInChI=1S/C23H22N4O.ClH/c1-15-4-2-7-18(10-15)22-20(17-6-3-5-16(11-17)13-25)12-21-23(28)26-14-19(8-9-24)27(21)22;/h2-7,10-12,19H,8-9,14,24H2,1H3,(H,26,28);1H
InChIKeyGWMWEGVKZWWFEL-UHFFFAOYSA-N
XLogP4.06
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride?
The IUPAC name of 3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride (CID 89487438) is 3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride is Cc1cccc(-c2c(-c3cccc(C#N)c3)cc3n2C(CCN)CNC3=O)c1.Cl.
What is the InChIKey of 3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride?
The InChIKey is GWMWEGVKZWWFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O.ClH/c1-15-4-2-7-18(10-15)22-20(17-6-3-5-16(11-17)13-25)12-21-23(28)26-14-19(8-9-24)27(21)22;/h2-7,10-12,19H,8-9,14,24H2,1H3,(H,26,28);1H.
What are the key properties of 3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride?
3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride has a molecular weight of 406.92 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)-6-(3-methylphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 89487438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).