1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

C28H29N3O4 — CID 91897254

IUPAC1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cc(C(=O)C2C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)ccc1OCc1ccccc1
InChIInChI=1S/C28H29N3O4/c1-19-17-22(9-10-23(19)35-18-20-7-5-4-6-8-20)26(32)24-25(21-11-13-29-14-12-21)31(16-15-30(2)3)28(34)27(24)33/h4-14,17,24-25H,15-16,18H2,1-3H3
InChIKeyVKMSDRXQRQKECM-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.48
Rot. Bonds9

About 1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 91897254) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID91897254
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cc(C(=O)C2C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)ccc1OCc1ccccc1
InChIInChI=1S/C28H29N3O4/c1-19-17-22(9-10-23(19)35-18-20-7-5-4-6-8-20)26(32)24-25(21-11-13-29-14-12-21)31(16-15-30(2)3)28(34)27(24)33/h4-14,17,24-25H,15-16,18H2,1-3H3
InChIKeyVKMSDRXQRQKECM-UHFFFAOYSA-N
XLogP3.48
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98115730
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1169168
1-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4752919
4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758476
4-(4-methoxy-3-methylbenzoyl)-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758399
5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3689118
(5S)-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 94482067
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98350258
1-[2-(diethylamino)ethyl]-4-(4-methoxy-2-methylbenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4757790
(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108645778
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40960395
1-[3-(dimethylamino)propyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3669770

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 91897254) is 1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1cc(C(=O)C2C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is VKMSDRXQRQKECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19-17-22(9-10-23(19)35-18-20-7-5-4-6-8-20)26(32)24-25(21-11-13-29-14-12-21)31(16-15-30(2)3)28(34)27(24)33/h4-14,17,24-25H,15-16,18H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 471.56 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-(3-methyl-4-phenylmethoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 91897254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).