(3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

C23H31N3O4 — CID 98585073

IUPAC(3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc([C@]2(CC(=O)N3C[C@H]4CC[C@H]3C4)CC(=O)N(CCN(C)C)C2=O)c1
InChIInChI=1S/C23H31N3O4/c1-24(2)9-10-25-20(27)13-23(22(25)29,17-5-4-6-19(12-17)30-3)14-21(28)26-15-16-7-8-18(26)11-16/h4-6,12,16,18H,7-11,13-15H2,1-3H3/t16-,18-,23+/m0/s1
InChIKeyNJODJHOBJUASDC-TXBYWVTISA-N
MW413.52 g/mol
LogP1.65
Rot. Bonds7

About (3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 98585073) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID98585073
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc([C@]2(CC(=O)N3C[C@H]4CC[C@H]3C4)CC(=O)N(CCN(C)C)C2=O)c1
InChIInChI=1S/C23H31N3O4/c1-24(2)9-10-25-20(27)13-23(22(25)29,17-5-4-6-19(12-17)30-3)14-21(28)26-15-16-7-8-18(26)11-16/h4-6,12,16,18H,7-11,13-15H2,1-3H3/t16-,18-,23+/m0/s1
InChIKeyNJODJHOBJUASDC-TXBYWVTISA-N
XLogP1.65
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione with MolForge

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Related Compounds

2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 118760256
1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 118756752
(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 42193124
(3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 125167940
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 126464410
(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 98582039
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 45182791
(3S)-3-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 98260751
3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 45193467
2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 126463475
(3R)-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 42464097
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 29153220

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione (CID 98585073) is (3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione is COc1cccc([C@]2(CC(=O)N3C[C@H]4CC[C@H]3C4)CC(=O)N(CCN(C)C)C2=O)c1.
What is the InChIKey of (3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is NJODJHOBJUASDC-TXBYWVTISA-N. The full InChI is InChI=1S/C23H31N3O4/c1-24(2)9-10-25-20(27)13-23(22(25)29,17-5-4-6-19(12-17)30-3)14-21(28)26-15-16-7-8-18(26)11-16/h4-6,12,16,18H,7-11,13-15H2,1-3H3/t16-,18-,23+/m0/s1.
What are the key properties of (3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 413.52 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 98585073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).