[[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium

C37H43N9O9P+ — CID 177141902

About [[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium

[[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium (PubChem CID 177141902) has the molecular formula C37H43N9O9P+ and a molecular weight of 788.78 g/mol. Its IUPAC name is [[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium.

Molecular Properties

• Compound Name: [[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium
• PubChem CID: 177141902
• Molecular Formula: C37H43N9O9P+
• Molecular Weight: 788.78 g/mol
• Exact Mass: 788.29
• IUPAC Name: [[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium
• SMILES: Nc1nnc(-c2ccccc2OCOP(=O)(O)[OH2+])cc1-n1cc(N2CCN(C3CCC(c4cccc5c4OCCN5C4CCC(=O)NC4=O)CC3)CC2=O)cn1
• InChI: InChI=1S/C37H42N9O9P/c38-36-31(18-28(41-42-36)27-4-1-2-7-32(27)54-22-55-56(50,51)52)46-20-25(19-39-46)44-15-14-43(21-34(44)48)24-10-8-23(9-11-24)26-5-3-6-29-35(26)53-17-16-45(29)30-12-13-33(47)40-37(30)49/h1-7,18-20,23-24,30H,8-17,21-22H2,(H2,38,42)(H,40,47,49)(H2,50,51,52)/p+1
• InChIKey: GKHJPYLJMRQOFB-UHFFFAOYSA-O
• XLogP: 2.47
• TPSA: 230.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.78
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(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]methoxy-hydroxyphosphoryl]oxidanium?

The IUPAC name of [[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium (CID 177141902) is [[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium.

What is the SMILES notation for [[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium?

The canonical SMILES for [[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium is Nc1nnc(-c2ccccc2OCOP(=O)(O)[OH2+])cc1-n1cc(N2CCN(C3CCC(c4cccc5c4OCCN5C4CCC(=O)NC4=O)CC3)CC2=O)cn1.

What is the InChIKey of [[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium?

The InChIKey is GKHJPYLJMRQOFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H42N9O9P/c38-36-31(18-28(41-42-36)27-4-1-2-7-32(27)54-22-55-56(50,51)52)46-20-25(19-39-46)44-15-14-43(21-34(44)48)24-10-8-23(9-11-24)26-5-3-6-29-35(26)53-17-16-45(29)30-12-13-33(47)40-37(30)49/h1-7,18-20,23-24,30H,8-17,21-22H2,(H2,38,42)(H,40,47,49)(H2,50,51,52)/p+1.

What are the key properties of [[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium?

[[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium has a molecular weight of 788.78 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[6-amino-5-[4-[4-[4-[4-(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]methoxy-hydroxyphosphoryl]oxidanium is sourced from PubChem (CID 177141902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).