4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide

C20H30N2O3 — CID 8835283

IUPAC4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide
SMILESO=C(CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NC1CCCCCCC1
InChIInChI=1S/C20H30N2O3/c23-18(21-15-9-4-2-1-3-5-10-15)13-8-14-22-19(24)16-11-6-7-12-17(16)20(22)25/h6-7,15-17H,1-5,8-14H2,(H,21,23)/t16-,17-/m1/s1
InChIKeyYXLVEEAZHLMGOZ-IAGOWNOFSA-N
MW346.47 g/mol
LogP2.95
Rot. Bonds5

About 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide

4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide (PubChem CID 8835283) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide.

Molecular Properties

Compound Name4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide
PubChem CID8835283
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide
SMILESO=C(CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NC1CCCCCCC1
InChIInChI=1S/C20H30N2O3/c23-18(21-15-9-4-2-1-3-5-10-15)13-8-14-22-19(24)16-11-6-7-12-17(16)20(22)25/h6-7,15-17H,1-5,8-14H2,(H,21,23)/t16-,17-/m1/s1
InChIKeyYXLVEEAZHLMGOZ-IAGOWNOFSA-N
XLogP2.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide
CID 6462146
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide
CID 8835252
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide
CID 8835256
N-cyclohexyl-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 17034995
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide
CID 8835248
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-prop-2-enylbutanamide
CID 8817663
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclooctylbutanamide
CID 36597584
N-cyclopentyl-4-[(5E)-5-[3-[4-(cyclopentylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6201434
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide
CID 9467589
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)butanamide
CID 8817000
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide
CID 8817595

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide?
The IUPAC name of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide (CID 8835283) is 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide.
What is the SMILES notation for 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide?
The canonical SMILES for 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide is O=C(CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NC1CCCCCCC1.
What is the InChIKey of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide?
The InChIKey is YXLVEEAZHLMGOZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H30N2O3/c23-18(21-15-9-4-2-1-3-5-10-15)13-8-14-22-19(24)16-11-6-7-12-17(16)20(22)25/h6-7,15-17H,1-5,8-14H2,(H,21,23)/t16-,17-/m1/s1.
What are the key properties of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide?
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide has a molecular weight of 346.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide is sourced from PubChem (CID 8835283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).