N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide

C29H37N3O6 — CID 173102543

About N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide

N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide (PubChem CID 173102543) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
• PubChem CID: 173102543
• Molecular Formula: C29H37N3O6
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.27
• IUPAC Name: N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
• SMILES: CCOc1cc([C@@H](CCC(=O)NOC(C)(C)C)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC
• InChI: InChI=1S/C29H37N3O6/c1-6-37-24-16-19(12-14-23(24)36-5)22(13-15-25(33)31-38-29(2,3)4)32-17-20-8-7-9-21(26(20)28(32)35)30-27(34)18-10-11-18/h7-9,12,14,16,18,22H,6,10-11,13,15,17H2,1-5H3,(H,30,34)(H,31,33)/t22-/m1/s1
• InChIKey: BVBFIMACTTZKCT-JOCHJYFZSA-N
• XLogP: 4.77
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide (CID 173102543) is N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide is CCOc1cc([C@@H](CCC(=O)NOC(C)(C)C)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC.

What is the InChIKey of N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?

The InChIKey is BVBFIMACTTZKCT-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-6-37-24-16-19(12-14-23(24)36-5)22(13-15-25(33)31-38-29(2,3)4)32-17-20-8-7-9-21(26(20)28(32)35)30-27(34)18-10-11-18/h7-9,12,14,16,18,22H,6,10-11,13,15,17H2,1-5H3,(H,30,34)(H,31,33)/t22-/m1/s1.

What are the key properties of N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?

N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide has a molecular weight of 523.63 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 173102543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).