(3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione

C22H30ClN3O3 — CID 42163290

IUPAC(3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione
SMILESCN(C)CCN1C(=O)C[C@@](CC(=O)N2CCCCCC2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C22H30ClN3O3/c1-24(2)13-14-26-20(28)16-22(21(26)29,17-9-5-6-10-18(17)23)15-19(27)25-11-7-3-4-8-12-25/h5-6,9-10H,3-4,7-8,11-16H2,1-2H3/t22-/m0/s1
InChIKeyZKXVFYRRMQAGGO-QFIPXVFZSA-N
MW419.95 g/mol
LogP2.69
Rot. Bonds6

About (3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione

(3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione (PubChem CID 42163290) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is (3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione
PubChem CID42163290
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name(3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione
SMILESCN(C)CCN1C(=O)C[C@@](CC(=O)N2CCCCCC2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C22H30ClN3O3/c1-24(2)13-14-26-20(28)16-22(21(26)29,17-9-5-6-10-18(17)23)15-19(27)25-11-7-3-4-8-12-25/h5-6,9-10H,3-4,7-8,11-16H2,1-2H3/t22-/m0/s1
InChIKeyZKXVFYRRMQAGGO-QFIPXVFZSA-N
XLogP2.69
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 45192795
3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 45196529
3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 126464368
(3R)-1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-[2-oxo-2-[(3R)-3-propanoylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 125159436
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2,5-dione
CID 42371188
2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]-N-ethylacetamide
CID 45173788
3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 45196749
3-(2-chlorophenyl)-1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 45183466
(3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxypropyl]piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 42380968
2-[(3R)-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 42167233
(3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 29084538
(3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 25365284

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione (CID 42163290) is (3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione is CN(C)CCN1C(=O)C[C@@](CC(=O)N2CCCCCC2)(c2ccccc2Cl)C1=O.
What is the InChIKey of (3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione?
The InChIKey is ZKXVFYRRMQAGGO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-24(2)13-14-26-20(28)16-22(21(26)29,17-9-5-6-10-18(17)23)15-19(27)25-11-7-3-4-8-12-25/h5-6,9-10H,3-4,7-8,11-16H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione?
(3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione has a molecular weight of 419.95 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 42163290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).