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

C25H27N5O5 — CID 98377582

IUPAC(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H27N5O5/c1-15-8-6-12-28-20(16(2)26-24(15)28)22(31)19-21(17-9-5-10-18(14-17)30(34)35)29(25(33)23(19)32)13-7-11-27(3)4/h5-6,8-10,12,14,21,31H,7,11,13H2,1-4H3/b22-19+/t21-/m1/s1
InChIKeyUMQPHUIDFWZNKS-OBVHCKHUSA-N
MW477.52 g/mol
LogP3.23
Rot. Bonds7

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

(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98377582) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID98377582
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H27N5O5/c1-15-8-6-12-28-20(16(2)26-24(15)28)22(31)19-21(17-9-5-10-18(14-17)30(34)35)29(25(33)23(19)32)13-7-11-27(3)4/h5-6,8-10,12,14,21,31H,7,11,13H2,1-4H3/b22-19+/t21-/m1/s1
InChIKeyUMQPHUIDFWZNKS-OBVHCKHUSA-N
XLogP3.23
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.23
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
(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,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
(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
(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)-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)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98377396
(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
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98120510
(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)-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,5S)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 40994389

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (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) is (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is UMQPHUIDFWZNKS-OBVHCKHUSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-15-8-6-12-28-20(16(2)26-24(15)28)22(31)19-21(17-9-5-10-18(14-17)30(34)35)29(25(33)23(19)32)13-7-11-27(3)4/h5-6,8-10,12,14,21,31H,7,11,13H2,1-4H3/b22-19+/t21-/m1/s1.
What are the key properties of (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 477.52 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98377582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).