2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

C28H38N4O5 — CID 69459197

About 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (PubChem CID 69459197) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
• PubChem CID: 69459197
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
• SMILES: [H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)OC)c1
• InChI: InChI=1S/C28H38N4O5/c1-9-37-24-13-19-15-32(27(29)20(19)10-18(24)14-25(34)30-4)16-23(33)17-11-21(28(2,3)36-8)26(35-7)22(12-17)31(5)6/h10-13,29H,9,14-16H2,1-8H3,(H,30,34)/b29-27-
• InChIKey: AHLHBTYUTROUNU-OHYPFYFLSA-N
• XLogP: 3.35
• TPSA: 104.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
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-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The IUPAC name of 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (CID 69459197) is 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

What is the SMILES notation for 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The canonical SMILES for 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is [H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)OC)c1.

What is the InChIKey of 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The InChIKey is AHLHBTYUTROUNU-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-9-37-24-13-19-15-32(27(29)20(19)10-18(24)14-25(34)30-4)16-23(33)17-11-21(28(2,3)36-8)26(35-7)22(12-17)31(5)6/h10-13,29H,9,14-16H2,1-8H3,(H,30,34)/b29-27-.

What are the key properties of 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide has a molecular weight of 510.64 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-(dimethylamino)-4-methoxy-5-(2-methoxypropan-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is sourced from PubChem (CID 69459197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).