(3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H17N3O4 — CID 7952020

IUPAC(3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1CN(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c2ccccc2N1
InChIInChI=1S/C18H17N3O4/c22-15-9-20(14-8-4-3-7-13(14)19-15)16(23)10-21-17(24)11-5-1-2-6-12(11)18(21)25/h1-4,7-8,11-12H,5-6,9-10H2,(H,19,22)/t11-,12+
InChIKeyACUMENVDDAOYRJ-TXEJJXNPSA-N
MW339.35 g/mol
LogP0.92
Rot. Bonds2

About (3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7952020) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7952020
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1CN(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c2ccccc2N1
InChIInChI=1S/C18H17N3O4/c22-15-9-20(14-8-4-3-7-13(14)19-15)16(23)10-21-17(24)11-5-1-2-6-12(11)18(21)25/h1-4,7-8,11-12H,5-6,9-10H2,(H,19,22)/t11-,12+
InChIKeyACUMENVDDAOYRJ-TXEJJXNPSA-N
XLogP0.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione 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

(3aR,7aS)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952230
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8898891
4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783324
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17424794
4-(3-cyclohexylpropanoyl)-1,3-dihydroquinoxalin-2-one
CID 26860756
4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7774495
cyclooctyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 9265031
2-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]sulfanylacetamide
CID 60734018
4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 80708962
4-(2-naphthalen-2-ylacetyl)-1,3-dihydroquinoxalin-2-one
CID 16864035
5-(1H-indol-3-ylmethyl)-3-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]imidazolidine-2,4-dione
CID 4966560

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7952020) is (3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1CN(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c2ccccc2N1.
What is the InChIKey of (3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ACUMENVDDAOYRJ-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-15-9-20(14-8-4-3-7-13(14)19-15)16(23)10-21-17(24)11-5-1-2-6-12(11)18(21)25/h1-4,7-8,11-12H,5-6,9-10H2,(H,19,22)/t11-,12+.
What are the key properties of (3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 339.35 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7952020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).