[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate

C30H32N2O7 — CID 3480113

About [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate

[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate (PubChem CID 3480113) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

• Compound Name: [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate
• PubChem CID: 3480113
• Molecular Formula: C30H32N2O7
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate
• SMILES: COc1cc(C2C(=C([O-])c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2Cc2ccc[nH+]c2)cc(OC)c1OC
• InChI: InChI=1S/C30H32N2O7/c1-17(2)39-22-10-9-20(12-18(22)3)27(33)25-26(21-13-23(36-4)29(38-6)24(14-21)37-5)32(30(35)28(25)34)16-19-8-7-11-31-15-19/h7-15,17,26,33H,16H2,1-6H3
• InChIKey: BRKAGFMCNCWJPJ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 111.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate?

The IUPAC name of [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate (CID 3480113) is [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate.

What is the SMILES notation for [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate?

The canonical SMILES for [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate is COc1cc(C2C(=C([O-])c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2Cc2ccc[nH+]c2)cc(OC)c1OC.

What is the InChIKey of [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate?

The InChIKey is BRKAGFMCNCWJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-17(2)39-22-10-9-20(12-18(22)3)27(33)25-26(21-13-23(36-4)29(38-6)24(14-21)37-5)32(30(35)28(25)34)16-19-8-7-11-31-15-19/h7-15,17,26,33H,16H2,1-6H3.

What are the key properties of [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate?

[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate has a molecular weight of 532.59 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 3480113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).