[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate

C25H31N3O6 — CID 16603598

About [2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate

[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate (PubChem CID 16603598) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is [2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate
• PubChem CID: 16603598
• Molecular Formula: C25H31N3O6
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.22
• IUPAC Name: [2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate
• SMILES: CC(C)C(NC(=O)COC(=O)c1ccc(N2CCOCC2)nc1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C25H31N3O6/c1-17(2)24(18-4-6-20-21(14-18)33-11-3-10-32-20)27-23(29)16-34-25(30)19-5-7-22(26-15-19)28-8-12-31-13-9-28/h4-7,14-15,17,24H,3,8-13,16H2,1-2H3,(H,27,29)
• InChIKey: YPSSSQKUUOQFSV-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate?

The IUPAC name of [2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate (CID 16603598) is [2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate.

What is the SMILES notation for [2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate?

The canonical SMILES for [2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate is CC(C)C(NC(=O)COC(=O)c1ccc(N2CCOCC2)nc1)c1ccc2c(c1)OCCCO2.

What is the InChIKey of [2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate?

The InChIKey is YPSSSQKUUOQFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-17(2)24(18-4-6-20-21(14-18)33-11-3-10-32-20)27-23(29)16-34-25(30)19-5-7-22(26-15-19)28-8-12-31-13-9-28/h4-7,14-15,17,24H,3,8-13,16H2,1-2H3,(H,27,29).

What are the key properties of [2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate?

[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate is sourced from PubChem (CID 16603598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).