2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione

C22H29N3O5 — CID 177404862

IUPAC2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione
SMILESCCCCC[C@@H](OC)/C(=N\N1C(=O)c2ccccc2C1=O)[C@@H]1NC(=O)OCC1(C)C
InChIInChI=1S/C22H29N3O5/c1-5-6-7-12-16(29-4)17(18-22(2,3)13-30-21(28)23-18)24-25-19(26)14-10-8-9-11-15(14)20(25)27/h8-11,16,18H,5-7,12-13H2,1-4H3,(H,23,28)/b24-17+/t16-,18+/m1/s1
InChIKeyPGXSAGVLOJYHPM-OBXARFBJSA-N
MW415.49 g/mol
LogP3.37
Rot. Bonds8

About 2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione

2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione (PubChem CID 177404862) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione
PubChem CID177404862
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione
SMILESCCCCC[C@@H](OC)/C(=N\N1C(=O)c2ccccc2C1=O)[C@@H]1NC(=O)OCC1(C)C
InChIInChI=1S/C22H29N3O5/c1-5-6-7-12-16(29-4)17(18-22(2,3)13-30-21(28)23-18)24-25-19(26)14-10-8-9-11-15(14)20(25)27/h8-11,16,18H,5-7,12-13H2,1-4H3,(H,23,28)/b24-17+/t16-,18+/m1/s1
InChIKeyPGXSAGVLOJYHPM-OBXARFBJSA-N
XLogP3.37
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione (CID 177404862) is 2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione is CCCCC[C@@H](OC)/C(=N\N1C(=O)c2ccccc2C1=O)[C@@H]1NC(=O)OCC1(C)C.
What is the InChIKey of 2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione?
The InChIKey is PGXSAGVLOJYHPM-OBXARFBJSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-5-6-7-12-16(29-4)17(18-22(2,3)13-30-21(28)23-18)24-25-19(26)14-10-8-9-11-15(14)20(25)27/h8-11,16,18H,5-7,12-13H2,1-4H3,(H,23,28)/b24-17+/t16-,18+/m1/s1.
What are the key properties of 2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione?
2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione has a molecular weight of 415.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(2R)-1-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]-2-methoxyheptylidene]amino]isoindole-1,3-dione is sourced from PubChem (CID 177404862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).