2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione

C20H20N2O4 — CID 51531398

IUPAC2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H20N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-8,15-16H,5-6,9-12H2/t15-,16-/m1/s1
InChIKeyHMVGQAGQRRAVBM-HZPDHXFCSA-N
MW352.39 g/mol
LogP2.01
Rot. Bonds5

About 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione

2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione (PubChem CID 51531398) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
PubChem CID51531398
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H20N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-8,15-16H,5-6,9-12H2/t15-,16-/m1/s1
InChIKeyHMVGQAGQRRAVBM-HZPDHXFCSA-N
XLogP2.01
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7118477
2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 62269860
(3aR,7aS)-2-(5-methoxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98350564
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione
CID 15410507
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
CID 88976080
CID 88976080
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)butanamide
CID 8817479
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione (CID 51531398) is 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione?
The InChIKey is HMVGQAGQRRAVBM-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-8,15-16H,5-6,9-12H2/t15-,16-/m1/s1.
What are the key properties of 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione?
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione has a molecular weight of 352.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 51531398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).