(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C24H26N4O3 — CID 98120510

IUPAC(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C24H26N4O3/c1-15-9-8-12-27-19(16(2)25-23(15)27)21(29)18-20(17-10-6-5-7-11-17)28(14-13-26(3)4)24(31)22(18)30/h5-12,20,29H,13-14H2,1-4H3/b21-18+/t20-/m0/s1
InChIKeyPMIGZKXDHBEJPJ-ASBZNUFUSA-N
MW418.50 g/mol
LogP2.93
Rot. Bonds5

About (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 98120510) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID98120510
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C24H26N4O3/c1-15-9-8-12-27-19(16(2)25-23(15)27)21(29)18-20(17-10-6-5-7-11-17)28(14-13-26(3)4)24(31)22(18)30/h5-12,20,29H,13-14H2,1-4H3/b21-18+/t20-/m0/s1
InChIKeyPMIGZKXDHBEJPJ-ASBZNUFUSA-N
XLogP2.93
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.93
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

(5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7366359
(5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 40835274
(4E,5R)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98317416
(5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40941224
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98386330
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98323424
(4E,5S)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98386148
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98323426
(5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 40954592
1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3704433
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98386496
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 98386602

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 98120510) is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1.
What is the InChIKey of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is PMIGZKXDHBEJPJ-ASBZNUFUSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15-9-8-12-27-19(16(2)25-23(15)27)21(29)18-20(17-10-6-5-7-11-17)28(14-13-26(3)4)24(31)22(18)30/h5-12,20,29H,13-14H2,1-4H3/b21-18+/t20-/m0/s1.
What are the key properties of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 418.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 98120510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).