2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile

C17H23N3O — CID 68770667

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN3CCCC3C2)c(C)c1
InChIInChI=1S/C17H23N3O/c1-13-10-15(21-2)5-6-16(13)17(11-18)20-9-8-19-7-3-4-14(19)12-20/h5-6,10,14,17H,3-4,7-9,12H2,1-2H3
InChIKeyINDPJYALDBNUEA-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.35
Rot. Bonds3

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile (PubChem CID 68770667) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile
PubChem CID68770667
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN3CCCC3C2)c(C)c1
InChIInChI=1S/C17H23N3O/c1-13-10-15(21-2)5-6-16(13)17(11-18)20-9-8-19-7-3-4-14(19)12-20/h5-6,10,14,17H,3-4,7-9,12H2,1-2H3
InChIKeyINDPJYALDBNUEA-UHFFFAOYSA-N
XLogP2.35
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile (CID 68770667) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile is COc1ccc(C(C#N)N2CCN3CCCC3C2)c(C)c1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile?
The InChIKey is INDPJYALDBNUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13-10-15(21-2)5-6-16(13)17(11-18)20-9-8-19-7-3-4-14(19)12-20/h5-6,10,14,17H,3-4,7-9,12H2,1-2H3.
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile is sourced from PubChem (CID 68770667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).