2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide

C30H22N8O2 — CID 91981798

IUPAC2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide
SMILESCNC(=O)C(C#N)=C1N=C(Nc2ccc(NC3=NC(=C(C#N)C(=O)NC)c4ccccc43)cc2)c2ccccc21
InChIInChI=1S/C30H22N8O2/c1-33-29(39)23(15-31)25-19-7-3-5-9-21(19)27(37-25)35-17-11-13-18(14-12-17)36-28-22-10-6-4-8-20(22)26(38-28)24(16-32)30(40)34-2/h3-14H,1-2H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)
InChIKeyVZAHNWMTDWVSNH-UHFFFAOYSA-N
MW526.56 g/mol
LogP3.39
Rot. Bonds4

About 2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide

2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide (PubChem CID 91981798) has the molecular formula C30H22N8O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide.

Molecular Properties

Compound Name2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide
PubChem CID91981798
Molecular FormulaC30H22N8O2
Molecular Weight526.56 g/mol
Exact Mass526.19
IUPAC Name2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide
SMILESCNC(=O)C(C#N)=C1N=C(Nc2ccc(NC3=NC(=C(C#N)C(=O)NC)c4ccccc43)cc2)c2ccccc21
InChIInChI=1S/C30H22N8O2/c1-33-29(39)23(15-31)25-19-7-3-5-9-21(19)27(37-25)35-17-11-13-18(14-12-17)36-28-22-10-6-4-8-20(22)26(38-28)24(16-32)30(40)34-2/h3-14H,1-2H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)
InChIKeyVZAHNWMTDWVSNH-UHFFFAOYSA-N
XLogP3.39
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide?
The IUPAC name of 2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide (CID 91981798) is 2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide.
What is the SMILES notation for 2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide?
The canonical SMILES for 2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide is CNC(=O)C(C#N)=C1N=C(Nc2ccc(NC3=NC(=C(C#N)C(=O)NC)c4ccccc43)cc2)c2ccccc21.
What is the InChIKey of 2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide?
The InChIKey is VZAHNWMTDWVSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N8O2/c1-33-29(39)23(15-31)25-19-7-3-5-9-21(19)27(37-25)35-17-11-13-18(14-12-17)36-28-22-10-6-4-8-20(22)26(38-28)24(16-32)30(40)34-2/h3-14H,1-2H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38).
What are the key properties of 2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide?
2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide has a molecular weight of 526.56 g/mol, XLogP of 3.39, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[3-[4-[[3-[1-cyano-2-(methylamino)-2-oxoethylidene]isoindol-1-yl]amino]anilino]isoindol-1-ylidene]-N-methylacetamide is sourced from PubChem (CID 91981798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).