1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

C27H34N4O4 — CID 118756752

IUPAC1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESCOc1cccc(C2(CC(=O)N3CCC(c4ccncc4)CC3)CC(=O)N(CCN(C)C)C2=O)c1
InChIInChI=1S/C27H34N4O4/c1-29(2)15-16-31-25(33)19-27(26(31)34,22-5-4-6-23(17-22)35-3)18-24(32)30-13-9-21(10-14-30)20-7-11-28-12-8-20/h4-8,11-12,17,21H,9-10,13-16,18-19H2,1-3H3
InChIKeyXSIRNTKDLKHXSE-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.44
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione (PubChem CID 118756752) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
PubChem CID118756752
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESCOc1cccc(C2(CC(=O)N3CCC(c4ccncc4)CC3)CC(=O)N(CCN(C)C)C2=O)c1
InChIInChI=1S/C27H34N4O4/c1-29(2)15-16-31-25(33)19-27(26(31)34,22-5-4-6-23(17-22)35-3)18-24(32)30-13-9-21(10-14-30)20-7-11-28-12-8-20/h4-8,11-12,17,21H,9-10,13-16,18-19H2,1-3H3
InChIKeyXSIRNTKDLKHXSE-UHFFFAOYSA-N
XLogP2.44
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 118760256
(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-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
(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-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2,5-dione
CID 42371188
2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 126463475
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42275647
(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42441946
(3R)-3-[2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3-(3-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 26345829
(3R)-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 42464097

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione (CID 118756752) is 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione is COc1cccc(C2(CC(=O)N3CCC(c4ccncc4)CC3)CC(=O)N(CCN(C)C)C2=O)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is XSIRNTKDLKHXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-29(2)15-16-31-25(33)19-27(26(31)34,22-5-4-6-23(17-22)35-3)18-24(32)30-13-9-21(10-14-30)20-7-11-28-12-8-20/h4-8,11-12,17,21H,9-10,13-16,18-19H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione?
1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 478.59 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 118756752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).