(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione

C26H32N2O4 — CID 27290940

IUPAC(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1cc(OCC(C)C)ccc1C(O)=C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C26H32N2O4/c1-17(2)16-32-20-11-12-21(18(3)15-20)24(29)22-23(19-9-7-6-8-10-19)28(14-13-27(4)5)26(31)25(22)30/h6-12,15,17,23,29H,13-14,16H2,1-5H3/t23-/m0/s1
InChIKeyXVICLTCPQRQVBY-QHCPKHFHSA-N
MW436.55 g/mol
LogP4.01
Rot. Bonds8

About (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione

(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 27290940) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID27290940
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1cc(OCC(C)C)ccc1C(O)=C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C26H32N2O4/c1-17(2)16-32-20-11-12-21(18(3)15-20)24(29)22-23(19-9-7-6-8-10-19)28(14-13-27(4)5)26(31)25(22)30/h6-12,15,17,23,29H,13-14,16H2,1-5H3/t23-/m0/s1
InChIKeyXVICLTCPQRQVBY-QHCPKHFHSA-N
XLogP4.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.01
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]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98287026
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1162198
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4237154
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 98286971
1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3718111
(4E,5S)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98286917
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694170
(4E,5S)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98286924
1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3871844
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 28593714
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 98324481
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 31726216

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione (CID 27290940) is (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione is Cc1cc(OCC(C)C)ccc1C(O)=C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1.
What is the InChIKey of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is XVICLTCPQRQVBY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-17(2)16-32-20-11-12-21(18(3)15-20)24(29)22-23(19-9-7-6-8-10-19)28(14-13-27(4)5)26(31)25(22)30/h6-12,15,17,23,29H,13-14,16H2,1-5H3/t23-/m0/s1.
What are the key properties of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 436.55 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 27290940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).