1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C27H35N3O4 — CID 3637860

IUPAC1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)C1c1cccnc1
InChIInChI=1S/C27H35N3O4/c1-6-29(7-2)13-14-30-24(21-9-8-12-28-16-21)23(26(32)27(30)33)25(31)20-10-11-22(19(5)15-20)34-17-18(3)4/h8-12,15-16,18,24,31H,6-7,13-14,17H2,1-5H3
InChIKeyPAWGHLCTHHOFNB-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.19
Rot. Bonds10

About 1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 3637860) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID3637860
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)C1c1cccnc1
InChIInChI=1S/C27H35N3O4/c1-6-29(7-2)13-14-30-24(21-9-8-12-28-16-21)23(26(32)27(30)33)25(31)20-10-11-22(19(5)15-20)34-17-18(3)4/h8-12,15-16,18,24,31H,6-7,13-14,17H2,1-5H3
InChIKeyPAWGHLCTHHOFNB-UHFFFAOYSA-N
XLogP4.19
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 28659432
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631469
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40831667
(4E,5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98490463
(5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1169008
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 28606912
(4E,5S)-5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98378736
(4E,5R)-5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98378735
(4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 6310267
ethyl 4-[[(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692620
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631467
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631241

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 3637860) is 1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)C1c1cccnc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is PAWGHLCTHHOFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-6-29(7-2)13-14-30-24(21-9-8-12-28-16-21)23(26(32)27(30)33)25(31)20-10-11-22(19(5)15-20)34-17-18(3)4/h8-12,15-16,18,24,31H,6-7,13-14,17H2,1-5H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 465.59 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3637860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).