N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide

C26H28N2O6 — CID 163008918

About N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide

N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide (PubChem CID 163008918) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide.

Molecular Properties

• Compound Name: N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide
• PubChem CID: 163008918
• Molecular Formula: C26H28N2O6
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.19
• IUPAC Name: N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide
• SMILES: COC1C=CC2(C(=O)N(CCc3ccc(O)cc3)Cc3cc4c(cc32)OCO4)C(N(C)C=O)C1
• InChI: InChI=1S/C26H28N2O6/c1-27(15-29)24-12-20(32-2)7-9-26(24)21-13-23-22(33-16-34-23)11-18(21)14-28(25(26)31)10-8-17-3-5-19(30)6-4-17/h3-7,9,11,13,15,20,24,30H,8,10,12,14,16H2,1-2H3
• InChIKey: XEPJPIFQSAHGNY-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide?

The IUPAC name of N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide (CID 163008918) is N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide.

What is the SMILES notation for N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide?

The canonical SMILES for N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide is COC1C=CC2(C(=O)N(CCc3ccc(O)cc3)Cc3cc4c(cc32)OCO4)C(N(C)C=O)C1.

What is the InChIKey of N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide?

The InChIKey is XEPJPIFQSAHGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-27(15-29)24-12-20(32-2)7-9-26(24)21-13-23-22(33-16-34-23)11-18(21)14-28(25(26)31)10-8-17-3-5-19(30)6-4-17/h3-7,9,11,13,15,20,24,30H,8,10,12,14,16H2,1-2H3.

What are the key properties of N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide?

N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide has a molecular weight of 464.52 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide is sourced from PubChem (CID 163008918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).