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

C24H38N2O3 — CID 8835252

IUPAC4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide
SMILESO=C(CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C24H38N2O3/c27-22(25-19-13-8-6-4-2-1-3-5-7-9-14-19)17-12-18-26-23(28)20-15-10-11-16-21(20)24(26)29/h10-11,19-21H,1-9,12-18H2,(H,25,27)/t20-,21-/m1/s1
InChIKeyQOFKLDMONNYTMM-NHCUHLMSSA-N
MW402.58 g/mol
LogP4.51
Rot. Bonds5

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

4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide (PubChem CID 8835252) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide.

Molecular Properties

Compound Name4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide
PubChem CID8835252
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide
SMILESO=C(CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C24H38N2O3/c27-22(25-19-13-8-6-4-2-1-3-5-7-9-14-19)17-12-18-26-23(28)20-15-10-11-16-21(20)24(26)29/h10-11,19-21H,1-9,12-18H2,(H,25,27)/t20-,21-/m1/s1
InChIKeyQOFKLDMONNYTMM-NHCUHLMSSA-N
XLogP4.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.51
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-cyclooctylbutanamide
CID 8835283
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-cyclododecylbutanamide?
The IUPAC name of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide (CID 8835252) is 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide.
What is the SMILES notation for 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide?
The canonical SMILES for 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide is O=C(CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NC1CCCCCCCCCCC1.
What is the InChIKey of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide?
The InChIKey is QOFKLDMONNYTMM-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H38N2O3/c27-22(25-19-13-8-6-4-2-1-3-5-7-9-14-19)17-12-18-26-23(28)20-15-10-11-16-21(20)24(26)29/h10-11,19-21H,1-9,12-18H2,(H,25,27)/t20-,21-/m1/s1.
What are the key properties of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide?
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide has a molecular weight of 402.58 g/mol, XLogP of 4.51, 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-cyclododecylbutanamide is sourced from PubChem (CID 8835252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).