2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone

C28H39N3O5 — CID 163580831

About 2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone

2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone (PubChem CID 163580831) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone
• PubChem CID: 163580831
• Molecular Formula: C28H39N3O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: 2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone
• SMILES: [H]/N=C1/c2c(cc(OCC)c(OCC)c2C)CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)OC)c1
• InChI: InChI=1S/C28H39N3O5/c1-10-35-23-14-19-15-31(27(29)24(19)17(3)25(23)36-11-2)16-22(32)18-12-20(28(4,5)34-9)26(33-8)21(13-18)30(6)7/h12-14,29H,10-11,15-16H2,1-9H3/b29-27-
• InChIKey: GHKFXLULTQSBML-OHYPFYFLSA-N
• XLogP: 4.77
• TPSA: 84.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone?

The IUPAC name of 2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone (CID 163580831) is 2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone.

What is the SMILES notation for 2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone?

The canonical SMILES for 2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone is [H]/N=C1/c2c(cc(OCC)c(OCC)c2C)CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)OC)c1.

What is the InChIKey of 2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone?

The InChIKey is GHKFXLULTQSBML-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-10-35-23-14-19-15-31(27(29)24(19)17(3)25(23)36-11-2)16-22(32)18-12-20(28(4,5)34-9)26(33-8)21(13-18)30(6)7/h12-14,29H,10-11,15-16H2,1-9H3/b29-27-.

What are the key properties of 2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone?

2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone has a molecular weight of 497.64 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,6-diethoxy-3-imino-4-methyl-1H-isoindol-2-yl)-1-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]ethanone is sourced from PubChem (CID 163580831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).