(E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide

C48H59N9O6 — CID 177116095

About (E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide

(E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide (PubChem CID 177116095) has the molecular formula C48H59N9O6 and a molecular weight of 858.06 g/mol. Its IUPAC name is (E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide.

Molecular Properties

• Compound Name: (E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide
• PubChem CID: 177116095
• Molecular Formula: C48H59N9O6
• Molecular Weight: 858.06 g/mol
• Exact Mass: 857.46
• IUPAC Name: (E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide
• SMILES: [H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CCN(c2cccc(OC3CCN(C(=O)CN4CCC(c5cccc6c5OCCN6C5CCC(=O)NC5=O)CC4)CC3)c2)C2(CCC2)C1
• InChI: InChI=1S/C48H59N9O6/c49-38(37-8-1-2-11-42(37)58)29-41(46(50)51)55-24-25-57(48(31-55)18-5-19-48)33-6-3-7-35(28-33)63-34-16-22-54(23-17-34)44(60)30-53-20-14-32(15-21-53)36-9-4-10-39-45(36)62-27-26-56(39)40-12-13-43(59)52-47(40)61/h1-4,6-11,28-29,32,34,40,49,58H,5,12-27,30-31H2,(H3,50,51)(H,52,59,61)/b41-29+,49-38-
• InChIKey: MQKRDDCMPVRWJJ-BZZGGNDCSA-N
• XLogP: 4.58
• TPSA: 191.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.06
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide?

The IUPAC name of (E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide (CID 177116095) is (E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide.

What is the SMILES notation for (E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide?

The canonical SMILES for (E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide is [H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CCN(c2cccc(OC3CCN(C(=O)CN4CCC(c5cccc6c5OCCN6C5CCC(=O)NC5=O)CC4)CC3)c2)C2(CCC2)C1.

What is the InChIKey of (E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide?

The InChIKey is MQKRDDCMPVRWJJ-BZZGGNDCSA-N. The full InChI is InChI=1S/C48H59N9O6/c49-38(37-8-1-2-11-42(37)58)29-41(46(50)51)55-24-25-57(48(31-55)18-5-19-48)33-6-3-7-35(28-33)63-34-16-22-54(23-17-34)44(60)30-53-20-14-32(15-21-53)36-9-4-10-39-45(36)62-27-26-56(39)40-12-13-43(59)52-47(40)61/h1-4,6-11,28-29,32,34,40,49,58H,5,12-27,30-31H2,(H3,50,51)(H,52,59,61)/b41-29+,49-38-.

What are the key properties of (E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide?

(E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide has a molecular weight of 858.06 g/mol, XLogP of 4.58, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[5-[3-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-5,8-diazaspiro[3.5]nonan-8-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide is sourced from PubChem (CID 177116095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).