N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide

C19H28N2O3 — CID 6462146

IUPACN-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)C2CC=CCC2C1=O)NC1CCCCCC1
InChIInChI=1S/C19H28N2O3/c22-17(20-14-8-3-1-2-4-9-14)12-7-13-21-18(23)15-10-5-6-11-16(15)19(21)24/h5-6,14-16H,1-4,7-13H2,(H,20,22)
InChIKeyAIWPJKMWJWQDRS-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.56
Rot. Bonds5

About N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide

N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide (PubChem CID 6462146) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide
PubChem CID6462146
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC NameN-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)C2CC=CCC2C1=O)NC1CCCCCC1
InChIInChI=1S/C19H28N2O3/c22-17(20-14-8-3-1-2-4-9-14)12-7-13-21-18(23)15-10-5-6-11-16(15)19(21)24/h5-6,14-16H,1-4,7-13H2,(H,20,22)
InChIKeyAIWPJKMWJWQDRS-UHFFFAOYSA-N
XLogP2.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.56
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

4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide
CID 8835252
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 N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide?
The IUPAC name of N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide (CID 6462146) is N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide.
What is the SMILES notation for N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide?
The canonical SMILES for N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide is O=C(CCCN1C(=O)C2CC=CCC2C1=O)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide?
The InChIKey is AIWPJKMWJWQDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c22-17(20-14-8-3-1-2-4-9-14)12-7-13-21-18(23)15-10-5-6-11-16(15)19(21)24/h5-6,14-16H,1-4,7-13H2,(H,20,22).
What are the key properties of N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide?
N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide has a molecular weight of 332.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide is sourced from PubChem (CID 6462146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).