methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C26H25N3O6 — CID 3808715

About methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3808715) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 3808715
• Molecular Formula: C26H25N3O6
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.17
• IUPAC Name: methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2cccc(OC)c2)c1C
• InChI: InChI=1S/C26H25N3O6/c1-14-19(15(2)28-21(14)26(33)35-4)23(30)20-22(17-8-5-9-18(11-17)34-3)29(25(32)24(20)31)13-16-7-6-10-27-12-16/h5-12,22,28,30H,13H2,1-4H3
• InChIKey: VGIUXAWJCUCLPA-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 121.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
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 methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3808715) is methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2cccc(OC)c2)c1C.

What is the InChIKey of methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is VGIUXAWJCUCLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-14-19(15(2)28-21(14)26(33)35-4)23(30)20-22(17-8-5-9-18(11-17)34-3)29(25(32)24(20)31)13-16-7-6-10-27-12-16/h5-12,22,28,30H,13H2,1-4H3.

What are the key properties of methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 475.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3808715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).