(3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one

C25H31N3O3 — CID 1196230

IUPAC(3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one
SMILESCC(C)CN1C(=O)c2ccccc2[C@H]1Nc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1
InChIInChI=1S/C25H31N3O3/c1-16(2)13-28-23(21-7-5-6-8-22(21)25(28)30)26-20-11-9-19(10-12-20)24(29)27-14-17(3)31-18(4)15-27/h5-12,16-18,23,26H,13-15H2,1-4H3/t17-,18-,23+/m1/s1
InChIKeyBSEDQPKDDSDVRR-PNCHPQGNSA-N
MW421.54 g/mol
LogP4.16
Rot. Bonds5

About (3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one

(3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one (PubChem CID 1196230) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one
PubChem CID1196230
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one
SMILESCC(C)CN1C(=O)c2ccccc2[C@H]1Nc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1
InChIInChI=1S/C25H31N3O3/c1-16(2)13-28-23(21-7-5-6-8-22(21)25(28)30)26-20-11-9-19(10-12-20)24(29)27-14-17(3)31-18(4)15-27/h5-12,16-18,23,26H,13-15H2,1-4H3/t17-,18-,23+/m1/s1
InChIKeyBSEDQPKDDSDVRR-PNCHPQGNSA-N
XLogP4.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one 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

3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one
CID 3979089
3-[3-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 4315715
N-[(2R)-butan-2-yl]-4-[[(1R)-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 1196195
(3S)-2-(2-methoxyethyl)-3-[4-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 7307023
2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one
CID 42663555
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42663547
3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one
CID 42663413
4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-propan-2-ylbenzamide
CID 42765807
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 4645496
(2,6-dimethylmorpholin-4-yl)-[4-(ethylamino)phenyl]methanone
CID 62170652
3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one
CID 20866635

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one?
The IUPAC name of (3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one (CID 1196230) is (3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one is CC(C)CN1C(=O)c2ccccc2[C@H]1Nc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1.
What is the InChIKey of (3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one?
The InChIKey is BSEDQPKDDSDVRR-PNCHPQGNSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16(2)13-28-23(21-7-5-6-8-22(21)25(28)30)26-20-11-9-19(10-12-20)24(29)27-14-17(3)31-18(4)15-27/h5-12,16-18,23,26H,13-15H2,1-4H3/t17-,18-,23+/m1/s1.
What are the key properties of (3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one?
(3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one has a molecular weight of 421.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one is sourced from PubChem (CID 1196230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).