[3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate

C27H26N2O8 — CID 41025319

About [3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate

[3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate (PubChem CID 41025319) has the molecular formula C27H26N2O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is [3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate.

Molecular Properties

• Compound Name: [3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate
• PubChem CID: 41025319
• Molecular Formula: C27H26N2O8
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.17
• IUPAC Name: [3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(C)c(CC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(=O)oc2c1
• InChI: InChI=1S/C27H26N2O8/c1-16-19-8-7-18(35-17(2)30)13-23(19)37-27(33)20(16)14-25(31)28-9-11-29(12-10-28)26(32)24-15-34-21-5-3-4-6-22(21)36-24/h3-8,13,24H,9-12,14-15H2,1-2H3/t24-/m0/s1
• InChIKey: CIJKUIGBELVVOD-DEOSSOPVSA-N
• XLogP: 2.08
• TPSA: 115.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate?

The IUPAC name of [3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate (CID 41025319) is [3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate.

What is the SMILES notation for [3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate?

The canonical SMILES for [3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(C)c(CC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(=O)oc2c1.

What is the InChIKey of [3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate?

The InChIKey is CIJKUIGBELVVOD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N2O8/c1-16-19-8-7-18(35-17(2)30)13-23(19)37-27(33)20(16)14-25(31)28-9-11-29(12-10-28)26(32)24-15-34-21-5-3-4-6-22(21)36-24/h3-8,13,24H,9-12,14-15H2,1-2H3/t24-/m0/s1.

What are the key properties of [3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate?

[3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate has a molecular weight of 506.51 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 41025319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).