[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate

C28H29N5O3 — CID 3402905

IUPAC[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
SMILESCc1nc2ccccn2c1C([O-])=C1C(=O)C(=O)N(CCC[n+]2cc[nH]c2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C28H29N5O3/c1-18(2)20-8-10-21(11-9-20)25-23(26(34)24-19(3)30-22-7-4-5-14-32(22)24)27(35)28(36)33(25)15-6-13-31-16-12-29-17-31/h4-5,7-12,14,16-18,25H,6,13,15H2,1-3H3,(H,34,35)
InChIKeyCEYHAFMPBDGDEH-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.70
Rot. Bonds7

About [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate

[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate (PubChem CID 3402905) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate.

Molecular Properties

Compound Name[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
PubChem CID3402905
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
SMILESCc1nc2ccccn2c1C([O-])=C1C(=O)C(=O)N(CCC[n+]2cc[nH]c2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C28H29N5O3/c1-18(2)20-8-10-21(11-9-20)25-23(26(34)24-19(3)30-22-7-4-5-14-32(22)24)27(35)28(36)33(25)15-6-13-31-16-12-29-17-31/h4-5,7-12,14,16-18,25H,6,13,15H2,1-3H3,(H,34,35)
InChIKeyCEYHAFMPBDGDEH-UHFFFAOYSA-N
XLogP2.70
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3492410
[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3932213
[2-(3-chlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 4597647
(4E,5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98307479
4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 4003108
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3894081
[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 4026752
(E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6143909
(E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 6160933
3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate
CID 4212838
(4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4004650

Frequently Asked Questions

What is the IUPAC name of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?
The IUPAC name of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate (CID 3402905) is [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate.
What is the SMILES notation for [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?
The canonical SMILES for [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate is Cc1nc2ccccn2c1C([O-])=C1C(=O)C(=O)N(CCC[n+]2cc[nH]c2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?
The InChIKey is CEYHAFMPBDGDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-18(2)20-8-10-21(11-9-20)25-23(26(34)24-19(3)30-22-7-4-5-14-32(22)24)27(35)28(36)33(25)15-6-13-31-16-12-29-17-31/h4-5,7-12,14,16-18,25H,6,13,15H2,1-3H3,(H,34,35).
What are the key properties of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?
[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate has a molecular weight of 483.57 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate is sourced from PubChem (CID 3402905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).