2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

C17H23N3O4 — CID 42988931

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)NCCCN1CCCC1=O
InChIInChI=1S/C17H23N3O4/c21-14(18-8-4-10-19-9-3-7-15(19)22)11-20-16(23)12-5-1-2-6-13(12)17(20)24/h1-2,12-13H,3-11H2,(H,18,21)
InChIKeyZHQDPRPZTJINNI-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.07
Rot. Bonds6

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 42988931) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
PubChem CID42988931
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)NCCCN1CCCC1=O
InChIInChI=1S/C17H23N3O4/c21-14(18-8-4-10-19-9-3-7-15(19)22)11-20-16(23)12-5-1-2-6-13(12)17(20)24/h1-2,12-13H,3-11H2,(H,18,21)
InChIKeyZHQDPRPZTJINNI-UHFFFAOYSA-N
XLogP0.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.07
H-Bond Donors ≤ 51
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-(2-oxopiperidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86984731
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 123515256
2-[2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethoxy]ethoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 574581
dimethyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-tetradecylazanium
CID 121391981
2-chloro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
CID 166506421
N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopentanecarboxamide
CID 17217958
7-amino-N-[3-(2-oxopyrrolidin-1-yl)propyl]heptanamide
CID 119671569
2-(diethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86977577
N-(4-hydroxybutyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 106843150
N-(3-methoxypropyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 94869868
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(4-phenylphenyl)acetamide
CID 27258939

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 42988931) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is O=C(CN1C(=O)C2CC=CCC2C1=O)NCCCN1CCCC1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The InChIKey is ZHQDPRPZTJINNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-14(18-8-4-10-19-9-3-7-15(19)22)11-20-16(23)12-5-1-2-6-13(12)17(20)24/h1-2,12-13H,3-11H2,(H,18,21).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 333.39 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 42988931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).