(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H36N2O6 — CID 31593060

IUPAC(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1C
InChIInChI=1S/C29H36N2O6/c1-7-16-37-22-12-11-21(17-19(22)4)27(32)25-26(20-10-13-23(35-5)24(18-20)36-6)31(29(34)28(25)33)15-14-30(8-2)9-3/h7,10-13,17-18,26,32H,1,8-9,14-16H2,2-6H3/t26-/m0/s1
InChIKeyZVHWHMYWSQKMLS-SANMLTNESA-N
MW508.62 g/mol
LogP4.34
Rot. Bonds12

About (5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione

(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 31593060) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is (5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID31593060
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1C
InChIInChI=1S/C29H36N2O6/c1-7-16-37-22-12-11-21(17-19(22)4)27(32)25-26(20-10-13-23(35-5)24(18-20)36-6)31(29(34)28(25)33)15-14-30(8-2)9-3/h7,10-13,17-18,26,32H,1,8-9,14-16H2,2-6H3/t26-/m0/s1
InChIKeyZVHWHMYWSQKMLS-SANMLTNESA-N
XLogP4.34
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.34
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28950875
1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3411892
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 31593070
1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4513332
(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31593047
(5R)-1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31593033
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 31746639
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
(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
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108691389
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108690083
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620260

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 31593060) is (5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1C.
What is the InChIKey of (5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZVHWHMYWSQKMLS-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N2O6/c1-7-16-37-22-12-11-21(17-19(22)4)27(32)25-26(20-10-13-23(35-5)24(18-20)36-6)31(29(34)28(25)33)15-14-30(8-2)9-3/h7,10-13,17-18,26,32H,1,8-9,14-16H2,2-6H3/t26-/m0/s1.
What are the key properties of (5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 508.62 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 31593060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).