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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Related Compounds

N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4897739
N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6579459
2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide
CID 42108509
4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4975720
N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide
CID 4859667
N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4908068
2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzonitrile
CID 51197764
(Z)-3-anilino-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830737
4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108830599
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzamide
CID 42888700
4-tert-butyl-N-[3-[2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3688158
4-tert-butyl-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]benzamide
CID 55710371

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).