N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide

C15H18N2O3 — CID 101372966

IUPACN-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide
SMILESCCC#CC(=O)N(C)[C@@H]1C=CC[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C15H18N2O3/c1-4-5-9-12(18)16(2)11-8-6-7-10-13(11)15(20)17(3)14(10)19/h6,8,10-11,13H,4,7H2,1-3H3/t10-,11+,13-/m0/s1
InChIKeyZWQLWJWIJSSSRN-LOWVWBTDSA-N
MW274.32 g/mol
LogP0.42
Rot. Bonds1

About N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide

N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide (PubChem CID 101372966) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide.

Molecular Properties

Compound NameN-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide
PubChem CID101372966
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC NameN-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide
SMILESCCC#CC(=O)N(C)[C@@H]1C=CC[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C15H18N2O3/c1-4-5-9-12(18)16(2)11-8-6-7-10-13(11)15(20)17(3)14(10)19/h6,8,10-11,13H,4,7H2,1-3H3/t10-,11+,13-/m0/s1
InChIKeyZWQLWJWIJSSSRN-LOWVWBTDSA-N
XLogP0.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione
CID 163714871
methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate
CID 20726578
4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 124761876
4-[(3aR,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 40623766
4-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 31581541
ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane
CID 91005858
[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid
CID 153353678
(3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 102318527
N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3157341

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide?
The IUPAC name of N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide (CID 101372966) is N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide.
What is the SMILES notation for N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide?
The canonical SMILES for N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide is CCC#CC(=O)N(C)[C@@H]1C=CC[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide?
The InChIKey is ZWQLWJWIJSSSRN-LOWVWBTDSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-5-9-12(18)16(2)11-8-6-7-10-13(11)15(20)17(3)14(10)19/h6,8,10-11,13H,4,7H2,1-3H3/t10-,11+,13-/m0/s1.
What are the key properties of N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide?
N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide has a molecular weight of 274.32 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide is sourced from PubChem (CID 101372966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).