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

C27H34N2O6 — CID 40955381

IUPAC(5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c([C@@H]2C(=C(O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C27H34N2O6/c1-17(2)16-35-19-9-7-18(8-10-19)25(30)23-24(21-15-20(33-5)11-12-22(21)34-6)29(14-13-28(3)4)27(32)26(23)31/h7-12,15,17,24,30H,13-14,16H2,1-6H3/t24-/m1/s1
InChIKeyQMBSVUNGVCGFIK-XMMPIXPASA-N
MW482.58 g/mol
LogP3.72
Rot. Bonds10

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

(5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 40955381) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
PubChem CID40955381
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name(5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c([C@@H]2C(=C(O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C27H34N2O6/c1-17(2)16-35-19-9-7-18(8-10-19)25(30)23-24(21-15-20(33-5)11-12-22(21)34-6)29(14-13-28(3)4)27(32)26(23)31/h7-12,15,17,24,30H,13-14,16H2,1-6H3/t24-/m1/s1
InChIKeyQMBSVUNGVCGFIK-XMMPIXPASA-N
XLogP3.72
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40923408
(4E,5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98189310
(4Z)-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6165826
[5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696873
(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98379273
(4E,5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 98381004
(4E,5R)-5-(2,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98379507
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 28950687
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 5434650
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2951367
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98287092
(4E,5R)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98287118

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 40955381) is (5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is COc1ccc(OC)c([C@@H]2C(=C(O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of (5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is QMBSVUNGVCGFIK-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N2O6/c1-17(2)16-35-19-9-7-18(8-10-19)25(30)23-24(21-15-20(33-5)11-12-22(21)34-6)29(14-13-28(3)4)27(32)26(23)31/h7-12,15,17,24,30H,13-14,16H2,1-6H3/t24-/m1/s1.
What are the key properties of (5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
(5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 482.58 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 40955381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).