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

C24H25N5O5 — CID 40941224

IUPAC(5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1nc2c(C)cccn2c1C(O)=C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H25N5O5/c1-14-7-6-10-27-19(15(2)25-23(14)27)21(30)18-20(16-8-5-9-17(13-16)29(33)34)28(12-11-26(3)4)24(32)22(18)31/h5-10,13,20,30H,11-12H2,1-4H3/t20-/m0/s1
InChIKeyUWVGNFYCDIEPQY-FQEVSTJZSA-N
MW463.49 g/mol
LogP2.84
Rot. Bonds6

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

(5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 40941224) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is (5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID40941224
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name(5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1nc2c(C)cccn2c1C(O)=C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H25N5O5/c1-14-7-6-10-27-19(15(2)25-23(14)27)21(30)18-20(16-8-5-9-17(13-16)29(33)34)28(12-11-26(3)4)24(32)22(18)31/h5-10,13,20,30H,11-12H2,1-4H3/t20-/m0/s1
InChIKeyUWVGNFYCDIEPQY-FQEVSTJZSA-N
XLogP2.84
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.84
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6091016
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98377582
(4E)-1-[2-(dimethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6195359
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98323325
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98120510
(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
(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
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 28747177
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 28747179
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6123059
(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
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 28837615

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (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) is (5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is Cc1nc2c(C)cccn2c1C(O)=C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is UWVGNFYCDIEPQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-14-7-6-10-27-19(15(2)25-23(14)27)21(30)18-20(16-8-5-9-17(13-16)29(33)34)28(12-11-26(3)4)24(32)22(18)31/h5-10,13,20,30H,11-12H2,1-4H3/t20-/m0/s1.
What are the key properties of (5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
(5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 463.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40941224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).