(5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C28H36N2O4 — CID 28947869

IUPAC(5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc([C@@H]2C(=C(O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C28H36N2O4/c1-6-20-8-10-21(11-9-20)25-24(27(32)28(33)30(25)17-7-16-29(4)5)26(31)22-12-14-23(15-13-22)34-18-19(2)3/h8-15,19,25,31H,6-7,16-18H2,1-5H3/t25-/m1/s1
InChIKeyJUPNVIWQWJEGIX-RUZDIDTESA-N
MW464.61 g/mol
LogP4.66
Rot. Bonds10

About (5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 28947869) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
PubChem CID28947869
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name(5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc([C@@H]2C(=C(O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C28H36N2O4/c1-6-20-8-10-21(11-9-20)25-24(27(32)28(33)30(25)17-7-16-29(4)5)26(31)22-12-14-23(15-13-22)34-18-19(2)3/h8-15,19,25,31H,6-7,16-18H2,1-5H3/t25-/m1/s1
InChIKeyJUPNVIWQWJEGIX-RUZDIDTESA-N
XLogP4.66
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 41039781
(5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 29021394
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98287160
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612616
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40984226
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4513885
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108649124
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4512191
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 18811793
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98287092
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643189
1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 4699076

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 28947869) is (5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CCc1ccc([C@@H]2C(=C(O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of (5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is JUPNVIWQWJEGIX-RUZDIDTESA-N. The full InChI is InChI=1S/C28H36N2O4/c1-6-20-8-10-21(11-9-20)25-24(27(32)28(33)30(25)17-7-16-29(4)5)26(31)22-12-14-23(15-13-22)34-18-19(2)3/h8-15,19,25,31H,6-7,16-18H2,1-5H3/t25-/m1/s1.
What are the key properties of (5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
(5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 464.61 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 28947869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).