[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate

C27H32N4O4 — CID 3894081

IUPAC[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
SMILESCCCOc1ccc(C2C(=C([O-])c3c(C)nc4ccccn34)C(=O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C27H32N4O4/c1-5-17-35-20-12-10-19(11-13-20)24-22(26(33)27(34)31(24)16-8-14-29(3)4)25(32)23-18(2)28-21-9-6-7-15-30(21)23/h6-7,9-13,15,24,32H,5,8,14,16-17H2,1-4H3
InChIKeyRXUFSCGWJASRTA-UHFFFAOYSA-N
MW476.58 g/mol
LogP1.19
Rot. Bonds9

About [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate

[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate (PubChem CID 3894081) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate.

Molecular Properties

Compound Name[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
PubChem CID3894081
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
SMILESCCCOc1ccc(C2C(=C([O-])c3c(C)nc4ccccn34)C(=O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C27H32N4O4/c1-5-17-35-20-12-10-19(11-13-20)24-22(26(33)27(34)31(24)16-8-14-29(3)4)25(32)23-18(2)28-21-9-6-7-15-30(21)23/h6-7,9-13,15,24,32H,5,8,14,16-17H2,1-4H3
InChIKeyRXUFSCGWJASRTA-UHFFFAOYSA-N
XLogP1.19
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 51.19
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

[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3932213
[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3492410
[2-(3-chlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 4597647
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 6385248
3-[3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4114843
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6188802
[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 4026752
(E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 6281889
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 4014914
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5252978
5-(4-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 5270403
(4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6188718

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?
The IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate (CID 3894081) is [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate.
What is the SMILES notation for [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?
The canonical SMILES for [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate is CCCOc1ccc(C2C(=C([O-])c3c(C)nc4ccccn34)C(=O)C(=O)N2CCC[NH+](C)C)cc1.
What is the InChIKey of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?
The InChIKey is RXUFSCGWJASRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-5-17-35-20-12-10-19(11-13-20)24-22(26(33)27(34)31(24)16-8-14-29(3)4)25(32)23-18(2)28-21-9-6-7-15-30(21)23/h6-7,9-13,15,24,32H,5,8,14,16-17H2,1-4H3.
What are the key properties of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate has a molecular weight of 476.58 g/mol, XLogP of 1.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate is sourced from PubChem (CID 3894081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).