(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

C26H26N2O4 — CID 28836481

IUPAC(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc3ccccc3c2O)[C@H]1c1ccccc1
InChIInChI=1S/C26H26N2O4/c1-27(2)15-8-16-28-22(18-10-4-3-5-11-18)21(25(31)26(28)32)24(30)20-14-13-17-9-6-7-12-19(17)23(20)29/h3-7,9-14,22,29-30H,8,15-16H2,1-2H3/t22-/m1/s1
InChIKeyHAJBSOSBZLODNU-JOCHJYFZSA-N
MW430.50 g/mol
LogP3.92
Rot. Bonds6

About (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 28836481) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID28836481
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc3ccccc3c2O)[C@H]1c1ccccc1
InChIInChI=1S/C26H26N2O4/c1-27(2)15-8-16-28-22(18-10-4-3-5-11-18)21(25(31)26(28)32)24(30)20-14-13-17-9-6-7-12-19(17)23(20)29/h3-7,9-14,22,29-30H,8,15-16H2,1-2H3/t22-/m1/s1
InChIKeyHAJBSOSBZLODNU-JOCHJYFZSA-N
XLogP3.92
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 42956181
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 28836436
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 42956197
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 42956186
(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-phenylpyrrolidine-2,3-dione
CID 98357411
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651939
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 18828450
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98314870
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98377451
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634787
(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108656493
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108649577

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 28836481) is (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is CN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc3ccccc3c2O)[C@H]1c1ccccc1.
What is the InChIKey of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is HAJBSOSBZLODNU-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-27(2)15-8-16-28-22(18-10-4-3-5-11-18)21(25(31)26(28)32)24(30)20-14-13-17-9-6-7-12-19(17)23(20)29/h3-7,9-14,22,29-30H,8,15-16H2,1-2H3/t22-/m1/s1.
What are the key properties of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 430.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 28836481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).