N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide

C25H24N4O3 — CID 6579459

IUPACN-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2=N/C(=C(/C#N)C(=O)N3C[C@@H](C)O[C@@H](C)C3)c3ccccc32)cc1
InChIInChI=1S/C25H24N4O3/c1-15-8-10-18(11-9-15)24(30)28-23-20-7-5-4-6-19(20)22(27-23)21(12-26)25(31)29-13-16(2)32-17(3)14-29/h4-11,16-17H,13-14H2,1-3H3,(H,27,28,30)/b22-21-/t16-,17+
InChIKeyATGVSZAHRLOYCK-SYDAPRMOSA-N
MW428.49 g/mol
LogP3.06
Rot. Bonds2

About N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide

N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide (PubChem CID 6579459) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
PubChem CID6579459
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC NameN-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2=N/C(=C(/C#N)C(=O)N3C[C@@H](C)O[C@@H](C)C3)c3ccccc32)cc1
InChIInChI=1S/C25H24N4O3/c1-15-8-10-18(11-9-15)24(30)28-23-20-7-5-4-6-19(20)22(27-23)21(12-26)25(31)29-13-16(2)32-17(3)14-29/h4-11,16-17H,13-14H2,1-3H3,(H,27,28,30)/b22-21-/t16-,17+
InChIKeyATGVSZAHRLOYCK-SYDAPRMOSA-N
XLogP3.06
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.06
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'}

Analyze N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4897739
4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4973078
2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide
CID 42108509
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
4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4975720
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
CID 6228760
2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzonitrile
CID 51197764
N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide
CID 4908751
(Z)-3-anilino-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830737
(2,6-dimethylmorpholin-4-yl)-(4-methylphenyl)methanethione
CID 2957337
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzamide
CID 42888700

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide (CID 6579459) is N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2=N/C(=C(/C#N)C(=O)N3C[C@@H](C)O[C@@H](C)C3)c3ccccc32)cc1.
What is the InChIKey of N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide?
The InChIKey is ATGVSZAHRLOYCK-SYDAPRMOSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-15-8-10-18(11-9-15)24(30)28-23-20-7-5-4-6-19(20)22(27-23)21(12-26)25(31)29-13-16(2)32-17(3)14-29/h4-11,16-17H,13-14H2,1-3H3,(H,27,28,30)/b22-21-/t16-,17+.
What are the key properties of N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide?
N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide has a molecular weight of 428.49 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 6579459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).