(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

C25H28N2O6 — CID 28722360

IUPAC(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C25H28N2O6/c1-4-12-31-18-7-5-6-16(13-18)22-21(24(29)25(30)27(22)11-10-26(2)3)23(28)17-8-9-19-20(14-17)33-15-32-19/h5-9,13-14,22,28H,4,10-12,15H2,1-3H3/t22-/m0/s1
InChIKeyHNSAYPHNVWRGHH-QFIPXVFZSA-N
MW452.51 g/mol
LogP3.19
Rot. Bonds8

About (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28722360) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID28722360
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C25H28N2O6/c1-4-12-31-18-7-5-6-16(13-18)22-21(24(29)25(30)27(22)11-10-26(2)3)23(28)17-8-9-19-20(14-17)33-15-32-19/h5-9,13-14,22,28H,4,10-12,15H2,1-3H3/t22-/m0/s1
InChIKeyHNSAYPHNVWRGHH-QFIPXVFZSA-N
XLogP3.19
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.19
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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3742540
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 3374052
(4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664376
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 28852535
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 7473690
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98382733
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28876356
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108612013
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40904934
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611996
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3367516
(5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28821214

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 28722360) is (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HNSAYPHNVWRGHH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-4-12-31-18-7-5-6-16(13-18)22-21(24(29)25(30)27(22)11-10-26(2)3)23(28)17-8-9-19-20(14-17)33-15-32-19/h5-9,13-14,22,28H,4,10-12,15H2,1-3H3/t22-/m0/s1.
What are the key properties of (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 452.51 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28722360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).