2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide

C14H22N2O2 — CID 128705673

IUPAC2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide
SMILESCN(C(=O)C(=O)N1C[C@H]2CCCC[C@H]2C1)C1CC1
InChIInChI=1S/C14H22N2O2/c1-15(12-6-7-12)13(17)14(18)16-8-10-4-2-3-5-11(10)9-16/h10-12H,2-9H2,1H3/t10-,11+
InChIKeyBTHFHODADHGEKY-PHIMTYICSA-N
MW250.34 g/mol
LogP1.26
Rot. Bonds1

About 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide

2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide (PubChem CID 128705673) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide
PubChem CID128705673
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide
SMILESCN(C(=O)C(=O)N1C[C@H]2CCCC[C@H]2C1)C1CC1
InChIInChI=1S/C14H22N2O2/c1-15(12-6-7-12)13(17)14(18)16-8-10-4-2-3-5-11(10)9-16/h10-12H,2-9H2,1H3/t10-,11+
InChIKeyBTHFHODADHGEKY-PHIMTYICSA-N
XLogP1.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide with MolForge

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Related Compounds

2-(azepan-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-oxoacetamide
CID 108507207
methyl 2-[cyclopropyl(methyl)amino]-2-oxoacetate
CID 112616726
N-cyclohexyl-N-methyl-2-oxopropanamide
CID 115175558
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
1-(3-cyclopentylpiperidin-1-yl)ethanone
CID 91592675
2-(4-benzylpiperidin-1-yl)-N-cyclohexyl-N-methyl-2-oxoacetamide
CID 108503636
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 135302075
2-[cyclopentyl(methyl)amino]-N,N-dimethylbut-2-enamide
CID 123846624
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
CID 66795051
N-cyclohexyl-N-methyl-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 108503873
N,N,N'-trimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443223
methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate
CID 164659262

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide (CID 128705673) is 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide is CN(C(=O)C(=O)N1C[C@H]2CCCC[C@H]2C1)C1CC1.
What is the InChIKey of 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide?
The InChIKey is BTHFHODADHGEKY-PHIMTYICSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-15(12-6-7-12)13(17)14(18)16-8-10-4-2-3-5-11(10)9-16/h10-12H,2-9H2,1H3/t10-,11+.
What are the key properties of 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide?
2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide has a molecular weight of 250.34 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-cyclopropyl-N-methyl-2-oxoacetamide is sourced from PubChem (CID 128705673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).