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

C20H27N3O3 — CID 52989015

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
SMILESCC12CCC(C/C1=N\NC(=O)CN1C(=O)C3CC=CCC3C1=O)C2(C)C
InChIInChI=1S/C20H27N3O3/c1-19(2)12-8-9-20(19,3)15(10-12)21-22-16(24)11-23-17(25)13-6-4-5-7-14(13)18(23)26/h4-5,12-14H,6-11H2,1-3H3,(H,22,24)/b21-15+
InChIKeyAYMRRJAUYALEBB-RCCKNPSSSA-N
MW357.45 g/mol
LogP2.26
Rot. Bonds3

About 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

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 (PubChem CID 52989015) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
PubChem CID52989015
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
SMILESCC12CCC(C/C1=N\NC(=O)CN1C(=O)C3CC=CCC3C1=O)C2(C)C
InChIInChI=1S/C20H27N3O3/c1-19(2)12-8-9-20(19,3)15(10-12)21-22-16(24)11-23-17(25)13-6-4-5-7-14(13)18(23)26/h4-5,12-14H,6-11H2,1-3H3,(H,22,24)/b21-15+
InChIKeyAYMRRJAUYALEBB-RCCKNPSSSA-N
XLogP2.26
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 72091437
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 129431687
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 129431688
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 129431689
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 133691353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC(C/C1=N\NC(=O)CN1C(=O)C3CC=CCC3C1=O)C2(C)C.
What is the InChIKey of 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?
The InChIKey is AYMRRJAUYALEBB-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-19(2)12-8-9-20(19,3)15(10-12)21-22-16(24)11-23-17(25)13-6-4-5-7-14(13)18(23)26/h4-5,12-14H,6-11H2,1-3H3,(H,22,24)/b21-15+.
What are the key properties of 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?
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 has a molecular weight of 357.45 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52989015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).