[2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate

C₃₇H₄₂N₉O₈P — CID 177141859

About [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate

[2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate (PubChem CID 177141859) has the molecular formula C₃₇H₄₂N₉O₈P and a molecular weight of 771.77 g/mol. Its IUPAC name is [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate
• PubChem CID: 177141859
• Molecular Formula: C₃₇H₄₂N₉O₈P
• Molecular Weight: 771.77 g/mol
• Exact Mass: 771.29
• IUPAC Name: [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate
• SMILES: Nc1nnc(-c2ccccc2OP(=O)(O)O)cc1-n1cc(N2CCN(CC3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2=O)cn1
• InChI: InChI=1S/C37H42N9O8P/c38-36-31(18-28(41-42-36)27-4-1-2-7-32(27)54-55(50,51)52)46-21-25(19-39-46)44-15-14-43(22-34(44)48)20-23-8-10-24(11-9-23)26-5-3-6-29-35(26)53-17-16-45(29)30-12-13-33(47)40-37(30)49/h1-7,18-19,21,23-24,30H,8-17,20,22H2,(H2,38,42)(H,40,47,49)(H2,50,51,52)/t23?,24?,30-/m0/s1
• InChIKey: NBLITNSBZJHAPP-YFIBMDDPSA-N
• XLogP: 3.01
• TPSA: 218.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.77
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate (CID 177141859) is [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate.

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

The canonical SMILES for [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate is Nc1nnc(-c2ccccc2OP(=O)(O)O)cc1-n1cc(N2CCN(CC3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2=O)cn1.

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

The InChIKey is NBLITNSBZJHAPP-YFIBMDDPSA-N. The full InChI is InChI=1S/C37H42N9O8P/c38-36-31(18-28(41-42-36)27-4-1-2-7-32(27)54-55(50,51)52)46-21-25(19-39-46)44-15-14-43(22-34(44)48)20-23-8-10-24(11-9-23)26-5-3-6-29-35(26)53-17-16-45(29)30-12-13-33(47)40-37(30)49/h1-7,18-19,21,23-24,30H,8-17,20,22H2,(H2,38,42)(H,40,47,49)(H2,50,51,52)/t23?,24?,30-/m0/s1.

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

[2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate has a molecular weight of 771.77 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-amino-5-[4-[4-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]methyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 177141859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177141859 — identifiers, structure, computed properties (public domain)

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