4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide

C31H32N2O6 — CID 53259596

About 4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide

4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide (PubChem CID 53259596) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide
• PubChem CID: 53259596
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: 4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide
• SMILES: COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5CCCN(C)C5)c(C)c4oc3=O)ccc2OC)c1
• InChI: InChI=1S/C31H32N2O6/c1-19-27(38-24-9-6-14-33(2)18-24)12-10-21-17-26(31(35)39-29(19)21)32-30(34)22-11-13-28(37-4)25(16-22)20-7-5-8-23(15-20)36-3/h5,7-8,10-13,15-17,24H,6,9,14,18H2,1-4H3,(H,32,34)
• InChIKey: JSMYFJXDBDPWRP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide?

The IUPAC name of 4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide (CID 53259596) is 4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide.

What is the SMILES notation for 4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide?

The canonical SMILES for 4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5CCCN(C)C5)c(C)c4oc3=O)ccc2OC)c1.

What is the InChIKey of 4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide?

The InChIKey is JSMYFJXDBDPWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-19-27(38-24-9-6-14-33(2)18-24)12-10-21-17-26(31(35)39-29(19)21)32-30(34)22-11-13-28(37-4)25(16-22)20-7-5-8-23(15-20)36-3/h5,7-8,10-13,15-17,24H,6,9,14,18H2,1-4H3,(H,32,34).

What are the key properties of 4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide?

4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide has a molecular weight of 528.61 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide is sourced from PubChem (CID 53259596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).