2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C40H34N2O7S — CID 4232565

About 2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 4232565) has the molecular formula C40H34N2O7S and a molecular weight of 686.79 g/mol. Its IUPAC name is 2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 4232565
• Molecular Formula: C40H34N2O7S
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.21
• IUPAC Name: 2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: CC1C(CSc2ncccc2C(=O)O)OC(c2cccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C40H34N2O7S/c1-24-34(23-50-36-33(39(46)47)13-6-18-41-36)48-40(49-35(24)27-16-14-25(22-43)15-17-27)30-10-5-9-29(20-30)28-8-4-7-26(19-28)21-42-37(44)31-11-2-3-12-32(31)38(42)45/h2-20,24,34-35,40,43H,21-23H2,1H3,(H,46,47)
• InChIKey: FVUHJYDEYMIJRC-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 4232565) is 2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is CC1C(CSc2ncccc2C(=O)O)OC(c2cccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of 2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is FVUHJYDEYMIJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O7S/c1-24-34(23-50-36-33(39(46)47)13-6-18-41-36)48-40(49-35(24)27-16-14-25(22-43)15-17-27)30-10-5-9-29(20-30)28-8-4-7-26(19-28)21-42-37(44)31-11-2-3-12-32(31)38(42)45/h2-20,24,34-35,40,43H,21-23H2,1H3,(H,46,47).

What are the key properties of 2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 686.79 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 4232565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).