(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

C27H32FN3O4 — CID 42193124

IUPAC(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc([C@@]2(CC(=O)N3CC[C@H](c4ccc(F)cc4)C3)CC(=O)N(CCN(C)C)C2=O)c1
InChIInChI=1S/C27H32FN3O4/c1-29(2)13-14-31-25(33)17-27(26(31)34,21-5-4-6-23(15-21)35-3)16-24(32)30-12-11-20(18-30)19-7-9-22(28)10-8-19/h4-10,15,20H,11-14,16-18H2,1-3H3/t20-,27+/m0/s1
InChIKeyWLVSQZKKFWHGEU-CCLHPLFOSA-N
MW481.57 g/mol
LogP2.80
Rot. Bonds8

About (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 42193124) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID42193124
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Name(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cccc([C@@]2(CC(=O)N3CC[C@H](c4ccc(F)cc4)C3)CC(=O)N(CCN(C)C)C2=O)c1
InChIInChI=1S/C27H32FN3O4/c1-29(2)13-14-31-25(33)17-27(26(31)34,21-5-4-6-23(15-21)35-3)16-24(32)30-12-11-20(18-30)19-7-9-22(28)10-8-19/h4-10,15,20H,11-14,16-18H2,1-3H3/t20-,27+/m0/s1
InChIKeyWLVSQZKKFWHGEU-CCLHPLFOSA-N
XLogP2.80
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 118756752
2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 118760256
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2,5-dione
CID 42371188
(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
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42275647
(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
1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 45198301
(3R)-3-(3-fluorophenyl)-3-[2-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42432776
(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
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 125162557
(3R)-3-(2-chlorophenyl)-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
CID 42169219
2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 126463475

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (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) is (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione is COc1cccc([C@@]2(CC(=O)N3CC[C@H](c4ccc(F)cc4)C3)CC(=O)N(CCN(C)C)C2=O)c1.
What is the InChIKey of (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is WLVSQZKKFWHGEU-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-29(2)13-14-31-25(33)17-27(26(31)34,21-5-4-6-23(15-21)35-3)16-24(32)30-12-11-20(18-30)19-7-9-22(28)10-8-19/h4-10,15,20H,11-14,16-18H2,1-3H3/t20-,27+/m0/s1.
What are the key properties of (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione?
(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 481.57 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(dimethylamino)ethyl]-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42193124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).