(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

C24H27N3O5 — CID 42952172

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccccn1
InChIInChI=1S/C24H27N3O5/c1-3-26(4-2)12-7-13-27-21(17-8-5-6-11-25-17)20(23(29)24(27)30)22(28)16-9-10-18-19(14-16)32-15-31-18/h5-6,8-11,14,21,28H,3-4,7,12-13,15H2,1-2H3/b22-20-
InChIKeySXDOGFKZECVMRH-XDOYNYLZSA-N
MW437.50 g/mol
LogP2.96
Rot. Bonds8

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 42952172) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID42952172
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccccn1
InChIInChI=1S/C24H27N3O5/c1-3-26(4-2)12-7-13-27-21(17-8-5-6-11-25-17)20(23(29)24(27)30)22(28)16-9-10-18-19(14-16)32-15-31-18/h5-6,8-11,14,21,28H,3-4,7,12-13,15H2,1-2H3/b22-20-
InChIKeySXDOGFKZECVMRH-XDOYNYLZSA-N
XLogP2.96
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.96
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

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 7472459
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 3832579
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
CID 6220977
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4864129
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627247
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628387
(5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 28821947
(4Z)-1-butyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627899
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590337
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625769
(4E,5S)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 98380446
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634876

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 42952172) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccccn1.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is SXDOGFKZECVMRH-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-3-26(4-2)12-7-13-27-21(17-8-5-6-11-25-17)20(23(29)24(27)30)22(28)16-9-10-18-19(14-16)32-15-31-18/h5-6,8-11,14,21,28H,3-4,7,12-13,15H2,1-2H3/b22-20-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 437.50 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 42952172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).