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

C27H34N2O6 — CID 40994555

IUPAC(5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc([C@@H]2C(=C(O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O
InChIInChI=1S/C27H34N2O6/c1-16(2)15-35-21-10-8-19(13-17(21)3)25(31)23-24(18-7-9-20(30)22(14-18)34-6)29(12-11-28(4)5)27(33)26(23)32/h7-10,13-14,16,24,30-31H,11-12,15H2,1-6H3/t24-/m1/s1
InChIKeyMSRJQCHRKMHWMB-XMMPIXPASA-N
MW482.58 g/mol
LogP3.73
Rot. Bonds9

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

(5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 40994555) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
PubChem CID40994555
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name(5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc([C@@H]2C(=C(O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O
InChIInChI=1S/C27H34N2O6/c1-16(2)15-35-21-10-8-19(13-17(21)3)25(31)23-24(18-7-9-20(30)22(14-18)34-6)29(12-11-28(4)5)27(33)26(23)32/h7-10,13-14,16,24,30-31H,11-12,15H2,1-6H3/t24-/m1/s1
InChIKeyMSRJQCHRKMHWMB-XMMPIXPASA-N
XLogP3.73
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.73
H-Bond Donors ≤ 52
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)-1-[3-(dimethylamino)propyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 5448891
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4513337
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4513735
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1167887
(5S)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 28593558
(4Z)-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 6176617
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585436
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 6203171
(5R)-1-[2-(diethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 28629507
1-[3-(dimethylamino)propyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3669770
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6135352
(5R)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1167895

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 40994555) is (5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is COc1cc([C@@H]2C(=C(O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)ccc1O.
What is the InChIKey of (5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is MSRJQCHRKMHWMB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N2O6/c1-16(2)15-35-21-10-8-19(13-17(21)3)25(31)23-24(18-7-9-20(30)22(14-18)34-6)29(12-11-28(4)5)27(33)26(23)32/h7-10,13-14,16,24,30-31H,11-12,15H2,1-6H3/t24-/m1/s1.
What are the key properties of (5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
(5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 482.58 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 40994555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).