(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione

C26H32N2O6 — CID 5447915

IUPAC(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1
InChIInChI=1S/C26H32N2O6/c1-16-14-18(32-4)9-10-19(16)24(29)22-23(17-8-11-20(33-5)21(15-17)34-6)28(26(31)25(22)30)13-7-12-27(2)3/h8-11,14-15,23,29H,7,12-13H2,1-6H3/b24-22+/t23-/m0/s1
InChIKeySGYQIEPNDIMDHI-AYWGPLOBSA-N
MW468.55 g/mol
LogP3.39
Rot. Bonds9

About (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5447915) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID5447915
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1
InChIInChI=1S/C26H32N2O6/c1-16-14-18(32-4)9-10-19(16)24(29)22-23(17-8-11-20(33-5)21(15-17)34-6)28(26(31)25(22)30)13-7-12-27(2)3/h8-11,14-15,23,29H,7,12-13H2,1-6H3/b24-22+/t23-/m0/s1
InChIKeySGYQIEPNDIMDHI-AYWGPLOBSA-N
XLogP3.39
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.39
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,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447949
(4E,5R)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98534666
(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 27349753
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1161341
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98377507
(5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161360
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3147662
(4E,5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5448017
(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447921
(5R)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161451
(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1167875
(4E,5S)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447907

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 5447915) is (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1.
What is the InChIKey of (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is SGYQIEPNDIMDHI-AYWGPLOBSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-16-14-18(32-4)9-10-19(16)24(29)22-23(17-8-11-20(33-5)21(15-17)34-6)28(26(31)25(22)30)13-7-12-27(2)3/h8-11,14-15,23,29H,7,12-13H2,1-6H3/b24-22+/t23-/m0/s1.
What are the key properties of (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 468.55 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5447915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).