8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one

C27H27N5O6 — CID 158644163

About 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one

8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one (PubChem CID 158644163) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one.

Molecular Properties

• Compound Name: 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one
• PubChem CID: 158644163
• Molecular Formula: C27H27N5O6
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one
• SMILES: Cc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)c(=O)oc12
• InChI: InChI=1S/C27H27N5O6/c1-17-25(37-22-9-11-30(2)12-10-22)8-5-19-13-20(27(34)38-26(17)19)14-24(33)23-16-31(29-28-23)15-18-3-6-21(7-4-18)32(35)36/h3-8,13,16,22H,9-12,14-15H2,1-2H3
• InChIKey: IATIVJDQOWLZLL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 133.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one?

The IUPAC name of 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one (CID 158644163) is 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one.

What is the SMILES notation for 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one?

The canonical SMILES for 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one is Cc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)c(=O)oc12.

What is the InChIKey of 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one?

The InChIKey is IATIVJDQOWLZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6/c1-17-25(37-22-9-11-30(2)12-10-22)8-5-19-13-20(27(34)38-26(17)19)14-24(33)23-16-31(29-28-23)15-18-3-6-21(7-4-18)32(35)36/h3-8,13,16,22H,9-12,14-15H2,1-2H3.

What are the key properties of 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one?

8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one has a molecular weight of 517.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one is sourced from PubChem (CID 158644163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).