N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide

C21H28N2O4 — CID 59053478

IUPACN-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
SMILESCC(C(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C21H28N2O4/c1-10(23-19(25)16-14-2-3-15(27-14)17(16)20(23)26)18(24)22-21-7-11-4-12(8-21)6-13(5-11)9-21/h10-17H,2-9H2,1H3,(H,22,24)
InChIKeyMFTDYJQWPHIYEU-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.62
Rot. Bonds3

About N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide

N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide (PubChem CID 59053478) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
PubChem CID59053478
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
SMILESCC(C(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C21H28N2O4/c1-10(23-19(25)16-14-2-3-15(27-14)17(16)20(23)26)18(24)22-21-7-11-4-12(8-21)6-13(5-11)9-21/h10-17H,2-9H2,1H3,(H,22,24)
InChIKeyMFTDYJQWPHIYEU-UHFFFAOYSA-N
XLogP1.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid
CID 98216197
(2R)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]propanamide
CID 98787486
(2S)-N-(1-adamantyl)-2-aminopropanamide;hydrochloride
CID 119261551
N-(1-adamantyl)-2-[3-(methylamino)piperidin-1-yl]propanamide
CID 119919985
4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 22090292
N-(1-adamantyl)-3-amino-2-methylbutanamide
CID 113416044
N-(1-adamantyl)-2-(4-bromopyrazol-1-yl)propanamide
CID 19537474
(2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid
CID 177486251
[2-(1-adamantylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572103
N-(1-adamantyl)-2-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]propanamide
CID 119036492
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9334846
N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 24539621

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The IUPAC name of N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide (CID 59053478) is N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide.
What is the SMILES notation for N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The canonical SMILES for N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide is CC(C(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The InChIKey is MFTDYJQWPHIYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-10(23-19(25)16-14-2-3-15(27-14)17(16)20(23)26)18(24)22-21-7-11-4-12(8-21)6-13(5-11)9-21/h10-17H,2-9H2,1H3,(H,22,24).
What are the key properties of N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide has a molecular weight of 372.47 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide is sourced from PubChem (CID 59053478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).