4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

C27H33N3O5 — CID 3148768

IUPAC4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OC(C)C
InChIInChI=1S/C27H33N3O5/c1-18(2)35-22-6-5-21(17-19(22)3)25(31)23-24(20-7-9-28-10-8-20)30(27(33)26(23)32)12-4-11-29-13-15-34-16-14-29/h5-10,17-18,24,31H,4,11-16H2,1-3H3
InChIKeyOIAHQBAKMXEZSS-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.32
Rot. Bonds8

About 4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 3148768) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID3148768
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OC(C)C
InChIInChI=1S/C27H33N3O5/c1-18(2)35-22-6-5-21(17-19(22)3)25(31)23-24(20-7-9-28-10-8-20)30(27(33)26(23)32)12-4-11-29-13-15-34-16-14-29/h5-10,17-18,24,31H,4,11-16H2,1-3H3
InChIKeyOIAHQBAKMXEZSS-UHFFFAOYSA-N
XLogP3.32
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.32
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

(5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28768505
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 40860195
(5S)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1169074
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1168110
5-(4-bromophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3532381
(4E,5R)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98335662
(4E,5S)-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98335660
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1168202
(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98321758
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3857067
(5S)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7529629
5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3678704

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 3148768) is 4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1cc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OC(C)C.
What is the InChIKey of 4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is OIAHQBAKMXEZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-18(2)35-22-6-5-21(17-19(22)3)25(31)23-24(20-7-9-28-10-8-20)30(27(33)26(23)32)12-4-11-29-13-15-34-16-14-29/h5-10,17-18,24,31H,4,11-16H2,1-3H3.
What are the key properties of 4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 479.58 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3148768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).