1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C29H31N3O4 — CID 3851153

IUPAC1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C3c3ccncc3)cc2)c1
InChIInChI=1S/C29H31N3O4/c1-20-6-4-7-21(18-20)19-36-24-10-8-23(9-11-24)27(33)25-26(22-12-14-30-15-13-22)32(29(35)28(25)34)17-5-16-31(2)3/h4,6-15,18,26,33H,5,16-17,19H2,1-3H3
InChIKeyIDBLKWCCOFEDLY-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.34
Rot. Bonds9

About 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 3851153) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID3851153
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C3c3ccncc3)cc2)c1
InChIInChI=1S/C29H31N3O4/c1-20-6-4-7-21(18-20)19-36-24-10-8-23(9-11-24)27(33)25-26(22-12-14-30-15-13-22)32(29(35)28(25)34)17-5-16-31(2)3/h4,6-15,18,26,33H,5,16-17,19H2,1-3H3
InChIKeyIDBLKWCCOFEDLY-UHFFFAOYSA-N
XLogP4.34
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.34
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

(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98348174
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98352282
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40870367
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6283121
(4E)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 6053220
5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 3831519
(4E)-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 6190558
(4Z)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 45031177
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 41032485
(4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 6190507
methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 5143151
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1162301

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 3851153) is 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C3c3ccncc3)cc2)c1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is IDBLKWCCOFEDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-20-6-4-7-21(18-20)19-36-24-10-8-23(9-11-24)27(33)25-26(22-12-14-30-15-13-22)32(29(35)28(25)34)17-5-16-31(2)3/h4,6-15,18,26,33H,5,16-17,19H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 4.34, 9 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-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3851153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).