4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide

C28H30N4O3 — CID 4973078

IUPAC4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCC1CN(C(=O)C(C#N)=C2N=C(NC(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)CC(C)O1
InChIInChI=1S/C28H30N4O3/c1-17-15-32(16-18(2)35-17)27(34)23(14-29)24-21-8-6-7-9-22(21)25(30-24)31-26(33)19-10-12-20(13-11-19)28(3,4)5/h6-13,17-18H,15-16H2,1-5H3,(H,30,31,33)
InChIKeyOQLTXKHFUZXREN-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.04
Rot. Bonds2

About 4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide

4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide (PubChem CID 4973078) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
PubChem CID4973078
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCC1CN(C(=O)C(C#N)=C2N=C(NC(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)CC(C)O1
InChIInChI=1S/C28H30N4O3/c1-17-15-32(16-18(2)35-17)27(34)23(14-29)24-21-8-6-7-9-22(21)25(30-24)31-26(33)19-10-12-20(13-11-19)28(3,4)5/h6-13,17-18H,15-16H2,1-5H3,(H,30,31,33)
InChIKeyOQLTXKHFUZXREN-UHFFFAOYSA-N
XLogP4.04
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide (CID 4973078) is 4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide is CC1CN(C(=O)C(C#N)=C2N=C(NC(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)CC(C)O1.
What is the InChIKey of 4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide?
The InChIKey is OQLTXKHFUZXREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-17-15-32(16-18(2)35-17)27(34)23(14-29)24-21-8-6-7-9-22(21)25(30-24)31-26(33)19-10-12-20(13-11-19)28(3,4)5/h6-13,17-18H,15-16H2,1-5H3,(H,30,31,33).
What are the key properties of 4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide?
4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide has a molecular weight of 470.57 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide is sourced from PubChem (CID 4973078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).