1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate

C₄₀H₄₅N₉O₇ — CID 177141846

About 1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate

1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate (PubChem CID 177141846) has the molecular formula C₄₀H₄₅N₉O₇ and a molecular weight of 763.86 g/mol. Its IUPAC name is 1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate.

Molecular Properties

• Compound Name: 1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate
• PubChem CID: 177141846
• Molecular Formula: C₄₀H₄₅N₉O₇
• Molecular Weight: 763.86 g/mol
• Exact Mass: 763.34
• IUPAC Name: 1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate
• SMILES: CC(=O)OC(C)Oc1ccccc1-c1cc(-n2cc(N3CCN(C4CCC(c5cccc6c5OCCN6[C@H]5CCC(=O)NC5=O)CC4)CC3=O)cn2)c(N)nn1
• InChI: InChI=1S/C40H45N9O7/c1-24(50)55-25(2)56-35-9-4-3-6-30(35)31-20-34(39(41)45-44-31)49-22-28(21-42-49)47-17-16-46(23-37(47)52)27-12-10-26(11-13-27)29-7-5-8-32-38(29)54-19-18-48(32)33-14-15-36(51)43-40(33)53/h3-9,20-22,25-27,33H,10-19,23H2,1-2H3,(H2,41,45)(H,43,51,53)/t25?,26?,27?,33-/m0/s1
• InChIKey: FNGXSYZZUVTCFK-YXPOHELLSA-N
• XLogP: 3.58
• TPSA: 187.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.86
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate?

The IUPAC name of 1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate (CID 177141846) is 1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate.

What is the SMILES notation for 1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate?

The canonical SMILES for 1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate is CC(=O)OC(C)Oc1ccccc1-c1cc(-n2cc(N3CCN(C4CCC(c5cccc6c5OCCN6[C@H]5CCC(=O)NC5=O)CC4)CC3=O)cn2)c(N)nn1.

What is the InChIKey of 1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate?

The InChIKey is FNGXSYZZUVTCFK-YXPOHELLSA-N. The full InChI is InChI=1S/C40H45N9O7/c1-24(50)55-25(2)56-35-9-4-3-6-30(35)31-20-34(39(41)45-44-31)49-22-28(21-42-49)47-17-16-46(23-37(47)52)27-12-10-26(11-13-27)29-7-5-8-32-38(29)54-19-18-48(32)33-14-15-36(51)43-40(33)53/h3-9,20-22,25-27,33H,10-19,23H2,1-2H3,(H2,41,45)(H,43,51,53)/t25?,26?,27?,33-/m0/s1.

What are the key properties of 1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate?

1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate has a molecular weight of 763.86 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenoxy]ethyl acetate is sourced from PubChem (CID 177141846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177141846 — identifiers, structure, computed properties (public domain)

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