(5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C24H22N6O3 — CID 40835146

IUPAC(5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1
InChIInChI=1S/C24H22N6O3/c1-16-20(29-11-3-2-7-18(29)27-16)22(31)19-21(17-6-4-8-25-14-17)30(24(33)23(19)32)12-5-10-28-13-9-26-15-28/h2-4,6-9,11,13-15,21,31H,5,10,12H2,1H3/t21-/m0/s1
InChIKeyMCLZQHRSRYWXFM-NRFANRHFSA-N
MW442.48 g/mol
LogP2.75
Rot. Bonds6

About (5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 40835146) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID40835146
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name(5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1
InChIInChI=1S/C24H22N6O3/c1-16-20(29-11-3-2-7-18(29)27-16)22(31)19-21(17-6-4-8-25-14-17)30(24(33)23(19)32)12-5-10-28-13-9-26-15-28/h2-4,6-9,11,13-15,21,31H,5,10,12H2,1H3/t21-/m0/s1
InChIKeyMCLZQHRSRYWXFM-NRFANRHFSA-N
XLogP2.75
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4675106
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6188664
(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40994288
4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 4695920
(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6188653
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98387736
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7081790
(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6188674
4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 3954427
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7182567
5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 4695927
(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6188657

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 40835146) is (5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1.
What is the InChIKey of (5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is MCLZQHRSRYWXFM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-16-20(29-11-3-2-7-18(29)27-16)22(31)19-21(17-6-4-8-25-14-17)30(24(33)23(19)32)12-5-10-28-13-9-26-15-28/h2-4,6-9,11,13-15,21,31H,5,10,12H2,1H3/t21-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 442.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 40835146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).