5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid

C25H27ClN2O6 — CID 58339162

About 5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid

5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid (PubChem CID 58339162) has the molecular formula C25H27ClN2O6 and a molecular weight of 486.95 g/mol. Its IUPAC name is 5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid
• PubChem CID: 58339162
• Molecular Formula: C25H27ClN2O6
• Molecular Weight: 486.95 g/mol
• Exact Mass: 486.16
• IUPAC Name: 5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid
• SMILES: CCC(CC(=O)N1CC(=O)CCC(Cc2cc(Cl)ccc2OC)C1=O)c1cncc(C(=O)O)c1
• InChI: InChI=1S/C25H27ClN2O6/c1-3-15(18-9-19(25(32)33)13-27-12-18)11-23(30)28-14-21(29)6-4-16(24(28)31)8-17-10-20(26)5-7-22(17)34-2/h5,7,9-10,12-13,15-16H,3-4,6,8,11,14H2,1-2H3,(H,32,33)
• InChIKey: XFXSYNOZHKKZNU-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 113.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.95
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid (CID 58339162) is 5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid is CCC(CC(=O)N1CC(=O)CCC(Cc2cc(Cl)ccc2OC)C1=O)c1cncc(C(=O)O)c1.

What is the InChIKey of 5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid?

The InChIKey is XFXSYNOZHKKZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O6/c1-3-15(18-9-19(25(32)33)13-27-12-18)11-23(30)28-14-21(29)6-4-16(24(28)31)8-17-10-20(26)5-7-22(17)34-2/h5,7,9-10,12-13,15-16H,3-4,6,8,11,14H2,1-2H3,(H,32,33).

What are the key properties of 5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid?

5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid has a molecular weight of 486.95 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58339162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).