1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C27H27N3O4 — CID 5165598

IUPAC1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccncc2)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H27N3O4/c1-29(2)16-7-17-30-24(20-8-6-11-22(18-20)34-21-9-4-3-5-10-21)23(26(32)27(30)33)25(31)19-12-14-28-15-13-19/h3-6,8-15,18,24,31H,7,16-17H2,1-2H3
InChIKeyLZKLACWOPSUWOY-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.25
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5165598) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
PubChem CID5165598
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccncc2)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H27N3O4/c1-29(2)16-7-17-30-24(20-8-6-11-22(18-20)34-21-9-4-3-5-10-21)23(26(32)27(30)33)25(31)19-12-14-28-15-13-19/h3-6,8-15,18,24,31H,7,16-17H2,1-2H3
InChIKeyLZKLACWOPSUWOY-UHFFFAOYSA-N
XLogP4.25
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 5165601
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5389766
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98376072
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98314870
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694201
1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3957110
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6083591
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108596617
(5R)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27300814
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 7473318
(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98377861
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98377863

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 5165598) is 1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is CN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccncc2)C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is LZKLACWOPSUWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-29(2)16-7-17-30-24(20-8-6-11-22(18-20)34-21-9-4-3-5-10-21)23(26(32)27(30)33)25(31)19-12-14-28-15-13-19/h3-6,8-15,18,24,31H,7,16-17H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5165598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).