2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile

C20H18N6 — CID 142617444

IUPAC2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILES[H]/N=C(\C)n1nc(N2CCc3ccc(C#N)cc3C2)c2ccccc2/c1=N\[H]
InChIInChI=1S/C20H18N6/c1-13(22)26-19(23)17-4-2-3-5-18(17)20(24-26)25-9-8-15-7-6-14(11-21)10-16(15)12-25/h2-7,10,22-23H,8-9,12H2,1H3/b22-13+,23-19+
InChIKeyLZGZLDKWQXHXTA-ZIVYLOALSA-N
MW342.41 g/mol
LogP2.80
Rot. Bonds1

About 2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile

2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 142617444) has the molecular formula C20H18N6 and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile
PubChem CID142617444
Molecular FormulaC20H18N6
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Name2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILES[H]/N=C(\C)n1nc(N2CCc3ccc(C#N)cc3C2)c2ccccc2/c1=N\[H]
InChIInChI=1S/C20H18N6/c1-13(22)26-19(23)17-4-2-3-5-18(17)20(24-26)25-9-8-15-7-6-14(11-21)10-16(15)12-25/h2-7,10,22-23H,8-9,12H2,1H3/b22-13+,23-19+
InChIKeyLZGZLDKWQXHXTA-ZIVYLOALSA-N
XLogP2.80
TPSA92.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile (CID 142617444) is 2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile is [H]/N=C(\C)n1nc(N2CCc3ccc(C#N)cc3C2)c2ccccc2/c1=N\[H].
What is the InChIKey of 2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is LZGZLDKWQXHXTA-ZIVYLOALSA-N. The full InChI is InChI=1S/C20H18N6/c1-13(22)26-19(23)17-4-2-3-5-18(17)20(24-26)25-9-8-15-7-6-14(11-21)10-16(15)12-25/h2-7,10,22-23H,8-9,12H2,1H3/b22-13+,23-19+.
What are the key properties of 2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 342.41 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethanimidoyl-4-iminophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 142617444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).