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

C28H34N2O6 — CID 27349753

IUPAC(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1
InChIInChI=1S/C28H34N2O6/c1-7-15-36-20-10-11-21(18(2)16-20)26(31)24-25(19-9-12-22(34-5)23(17-19)35-6)30(28(33)27(24)32)14-8-13-29(3)4/h7,9-12,16-17,25,31H,1,8,13-15H2,2-6H3/t25-/m0/s1
InChIKeyRXCDDYPPQOLSQD-VWLOTQADSA-N
MW494.59 g/mol
LogP3.95
Rot. Bonds11

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

(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 27349753) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is (5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID27349753
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1
InChIInChI=1S/C28H34N2O6/c1-7-15-36-20-10-11-21(18(2)16-20)26(31)24-25(19-9-12-22(34-5)23(17-19)35-6)30(28(33)27(24)32)14-8-13-29(3)4/h7,9-12,16-17,25,31H,1,8,13-15H2,2-6H3/t25-/m0/s1
InChIKeyRXCDDYPPQOLSQD-VWLOTQADSA-N
XLogP3.95
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.95
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

(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 126477508
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447915
(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
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98377507
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447949
(5R)-1-[3-(dimethylamino)propyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28914537
(5S)-1-[3-(dimethylamino)propyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28914533
(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98319481
1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3903585
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 31557996
(4E)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6028795
1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2910774

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 27349753) is (5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1.
What is the InChIKey of (5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is RXCDDYPPQOLSQD-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-7-15-36-20-10-11-21(18(2)16-20)26(31)24-25(19-9-12-22(34-5)23(17-19)35-6)30(28(33)27(24)32)14-8-13-29(3)4/h7,9-12,16-17,25,31H,1,8,13-15H2,2-6H3/t25-/m0/s1.
What are the key properties of (5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 494.59 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 27349753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).