[(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium

C18H26N3O4+ — CID 2532602

IUPAC[(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccco1
InChIInChI=1S/C18H25N3O4/c1-20(2)14(15-8-5-9-25-15)10-19-16(22)11-21-17(23)12-6-3-4-7-13(12)18(21)24/h5,8-9,12-14H,3-4,6-7,10-11H2,1-2H3,(H,19,22)/p+1/t12-,13+,14-/m0/s1
InChIKeyDDVNKJUABRAAKQ-MJBXVCDLSA-O
MW348.42 g/mol
LogP-0.24
Rot. Bonds6

About [(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium

[(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium (PubChem CID 2532602) has the molecular formula C18H26N3O4+ and a molecular weight of 348.42 g/mol. Its IUPAC name is [(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
PubChem CID2532602
Molecular FormulaC18H26N3O4+
Molecular Weight348.42 g/mol
Exact Mass348.19
IUPAC Name[(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccco1
InChIInChI=1S/C18H25N3O4/c1-20(2)14(15-8-5-9-25-15)10-19-16(22)11-21-17(23)12-6-3-4-7-13(12)18(21)24/h5,8-9,12-14H,3-4,6-7,10-11H2,1-2H3,(H,19,22)/p+1/t12-,13+,14-/m0/s1
InChIKeyDDVNKJUABRAAKQ-MJBXVCDLSA-O
XLogP-0.24
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium with MolForge

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Related Compounds

[(1S)-1-(furan-2-yl)-2-[[2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]ethyl]-dimethylazanium
CID 8008658
[(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium
CID 8918866
[(1S)-2-[[2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 2532591
[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 11928742
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
CID 11932186
[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
CID 11933492
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-morpholin-4-yl-2-phenylethyl]acetamide
CID 100898116
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide
CID 7935615
[(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 2481508
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 86858144
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(S)-furan-2-yl(phenyl)methyl]propanamide
CID 11934924
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide
CID 8928284

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium (CID 2532602) is [(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccco1.
What is the InChIKey of [(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The InChIKey is DDVNKJUABRAAKQ-MJBXVCDLSA-O. The full InChI is InChI=1S/C18H25N3O4/c1-20(2)14(15-8-5-9-25-15)10-19-16(22)11-21-17(23)12-6-3-4-7-13(12)18(21)24/h5,8-9,12-14H,3-4,6-7,10-11H2,1-2H3,(H,19,22)/p+1/t12-,13+,14-/m0/s1.
What are the key properties of [(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
[(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium has a molecular weight of 348.42 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 2532602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).