(3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one

C26H16N6O2 — CID 135961578

IUPAC(3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one
SMILESO=C1N/C(=N\c2cccc(-c3cccc(/N=C4\NC(=O)c5ccccc54)n3)n2)c2ccccc21
InChIInChI=1S/C26H16N6O2/c33-25-17-9-3-1-7-15(17)23(31-25)29-21-13-5-11-19(27-21)20-12-6-14-22(28-20)30-24-16-8-2-4-10-18(16)26(34)32-24/h1-14H,(H,27,29,31,33)(H,28,30,32,34)
InChIKeyKBODYPDZWSHCIS-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.79
Rot. Bonds3

About (3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one

(3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one (PubChem CID 135961578) has the molecular formula C26H16N6O2 and a molecular weight of 444.45 g/mol. Its IUPAC name is (3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one.

Molecular Properties

Compound Name(3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one
PubChem CID135961578
Molecular FormulaC26H16N6O2
Molecular Weight444.45 g/mol
Exact Mass444.13
IUPAC Name(3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one
SMILESO=C1N/C(=N\c2cccc(-c3cccc(/N=C4\NC(=O)c5ccccc54)n3)n2)c2ccccc21
InChIInChI=1S/C26H16N6O2/c33-25-17-9-3-1-7-15(17)23(31-25)29-21-13-5-11-19(27-21)20-12-6-14-22(28-20)30-24-16-8-2-4-10-18(16)26(34)32-24/h1-14H,(H,27,29,31,33)(H,28,30,32,34)
InChIKeyKBODYPDZWSHCIS-UHFFFAOYSA-N
XLogP3.79
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one?
The IUPAC name of (3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one (CID 135961578) is (3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one.
What is the SMILES notation for (3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one?
The canonical SMILES for (3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one is O=C1N/C(=N\c2cccc(-c3cccc(/N=C4\NC(=O)c5ccccc54)n3)n2)c2ccccc21.
What is the InChIKey of (3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one?
The InChIKey is KBODYPDZWSHCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N6O2/c33-25-17-9-3-1-7-15(17)23(31-25)29-21-13-5-11-19(27-21)20-12-6-14-22(28-20)30-24-16-8-2-4-10-18(16)26(34)32-24/h1-14H,(H,27,29,31,33)(H,28,30,32,34).
What are the key properties of (3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one?
(3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one has a molecular weight of 444.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[6-[6-[(Z)-(3-oxoisoindol-1-ylidene)amino]-2-pyridinyl]-2-pyridinyl]imino]isoindol-1-one is sourced from PubChem (CID 135961578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).