2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium

C26H30N3O3+ — CID 98054387

IUPAC2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium
SMILESC[N+](C)(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@@H]2c1ccccc1)CC(N)=O
InChIInChI=1S/C26H29N3O3/c1-29(2,17-22(27)30)16-15-28-25(31)23-20(18-9-5-3-6-10-18)13-14-21(24(23)26(28)32)19-11-7-4-8-12-19/h3-14,20-21,23-24H,15-17H2,1-2H3,(H-,27,30)/p+1/t20-,21+,23+,24-
InChIKeyNKQOYDGTAIUCLY-COSOUPRKSA-O
MW432.54 g/mol
LogP2.29
Rot. Bonds7

About 2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium

2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium (PubChem CID 98054387) has the molecular formula C26H30N3O3+ and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium.

Molecular Properties

Compound Name2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium
PubChem CID98054387
Molecular FormulaC26H30N3O3+
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium
SMILESC[N+](C)(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@@H]2c1ccccc1)CC(N)=O
InChIInChI=1S/C26H29N3O3/c1-29(2,17-22(27)30)16-15-28-25(31)23-20(18-9-5-3-6-10-18)13-14-21(24(23)26(28)32)19-11-7-4-8-12-19/h3-14,20-21,23-24H,15-17H2,1-2H3,(H-,27,30)/p+1/t20-,21+,23+,24-
InChIKeyNKQOYDGTAIUCLY-COSOUPRKSA-O
XLogP2.29
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.29
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium
CID 124628669
2-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-enylazanium
CID 129430817
(3aS,4R,7S,7aS)-2-(3-hydroxypropyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7031714
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 40899215
(3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 691934
(3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7029646
N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide
CID 98203813
(3aR,4S,7S,7aR)-2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11890761
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
4-benzyl-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2857223
(3aR,4S,7R,7aR)-2-(2-fluorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11892286

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium?
The IUPAC name of 2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium (CID 98054387) is 2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium.
What is the SMILES notation for 2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium?
The canonical SMILES for 2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium is C[N+](C)(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@@H]2c1ccccc1)CC(N)=O.
What is the InChIKey of 2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium?
The InChIKey is NKQOYDGTAIUCLY-COSOUPRKSA-O. The full InChI is InChI=1S/C26H29N3O3/c1-29(2,17-22(27)30)16-15-28-25(31)23-20(18-9-5-3-6-10-18)13-14-21(24(23)26(28)32)19-11-7-4-8-12-19/h3-14,20-21,23-24H,15-17H2,1-2H3,(H-,27,30)/p+1/t20-,21+,23+,24-.
What are the key properties of 2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium?
2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium has a molecular weight of 432.54 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium is sourced from PubChem (CID 98054387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).