methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate

C30H32ClN3O6S — CID 66758109

About methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate

methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate (PubChem CID 66758109) has the molecular formula C30H32ClN3O6S and a molecular weight of 598.12 g/mol. Its IUPAC name is methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate
• PubChem CID: 66758109
• Molecular Formula: C30H32ClN3O6S
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.17
• IUPAC Name: methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate
• SMILES: COC(=O)CNS(=O)(=O)c1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
• InChI: InChI=1S/C30H32ClN3O6S/c1-39-28(35)20-33-41(37,38)27-8-2-7-26-25(27)19-21(24-6-3-15-32-29(24)40-26)5-4-16-34-17-13-30(36,14-18-34)22-9-11-23(31)12-10-22/h2-3,5-12,15,33,36H,4,13-14,16-20H2,1H3
• InChIKey: YJYLQKZJBPPSDR-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.12
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate?

The IUPAC name of methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate (CID 66758109) is methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate.

What is the SMILES notation for methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate?

The canonical SMILES for methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate is COC(=O)CNS(=O)(=O)c1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2.

What is the InChIKey of methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate?

The InChIKey is YJYLQKZJBPPSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O6S/c1-39-28(35)20-33-41(37,38)27-8-2-7-26-25(27)19-21(24-6-3-15-32-29(24)40-26)5-4-16-34-17-13-30(36,14-18-34)22-9-11-23(31)12-10-22/h2-3,5-12,15,33,36H,4,13-14,16-20H2,1H3.

What are the key properties of methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate?

methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate has a molecular weight of 598.12 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]sulfonylamino]acetate is sourced from PubChem (CID 66758109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).