4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide

C22H27N3O3 — CID 23327909

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)CCCN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C22H27N3O3/c1-21(2)14-10-11-22(21,3)17(13-14)23-24-18(26)9-6-12-25-19(27)15-7-4-5-8-16(15)20(25)28/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,24,26)/b23-17+/t14-,22-/m1/s1
InChIKeyOFAGLLNBYGPJKZ-MVIXNICGSA-N
MW381.48 g/mol
LogP3.38
Rot. Bonds5

About 4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide (PubChem CID 23327909) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
PubChem CID23327909
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)CCCN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C22H27N3O3/c1-21(2)14-10-11-22(21,3)17(13-14)23-24-18(26)9-6-12-25-19(27)15-7-4-5-8-16(15)20(25)28/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,24,26)/b23-17+/t14-,22-/m1/s1
InChIKeyOFAGLLNBYGPJKZ-MVIXNICGSA-N
XLogP3.38
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23328123
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
CID 23327980
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
CID 9371311
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
CID 23328075
2-chloro-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 584224
3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
CID 9087338
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 52989015
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 75616266
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23350614
2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 9371918
2-(1-oxophthalazin-2-yl)-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 102604000
2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 9370713

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide (CID 23327909) is 4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide is CC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)CCCN1C(=O)c3ccccc3C1=O)C2.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
The InChIKey is OFAGLLNBYGPJKZ-MVIXNICGSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-21(2)14-10-11-22(21,3)17(13-14)23-24-18(26)9-6-12-25-19(27)15-7-4-5-8-16(15)20(25)28/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,24,26)/b23-17+/t14-,22-/m1/s1.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide has a molecular weight of 381.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide is sourced from PubChem (CID 23327909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).