[(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium

C39H46N9O5+ — CID 170625269

About [(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium

[(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium (PubChem CID 170625269) has the molecular formula C39H46N9O5+ and a molecular weight of 720.86 g/mol. Its IUPAC name is [(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium.

Molecular Properties

• Compound Name: [(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium
• PubChem CID: 170625269
• Molecular Formula: C39H46N9O5+
• Molecular Weight: 720.86 g/mol
• Exact Mass: 720.36
• IUPAC Name: [(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium
• SMILES: Nc1nnc(-c2ccccc2O)cc1-n1cc(N2C[C@H]3C[C@H](C4CCC(c5cccc6c5OCCN6[C@@H]5CCC(=O)NC5=O)CC4)N3[C@@H](C[OH2+])C2)cn1
• InChI: InChI=1S/C39H45N9O5/c40-38-34(17-30(43-44-38)29-4-1-2-7-35(29)50)47-21-26(18-41-47)45-19-25-16-33(48(25)27(20-45)22-49)24-10-8-23(9-11-24)28-5-3-6-31-37(28)53-15-14-46(31)32-12-13-36(51)42-39(32)52/h1-7,17-18,21,23-25,27,32-33,49-50H,8-16,19-20,22H2,(H2,40,44)(H,42,51,52)/p+1/t23?,24?,25-,27-,32-,33-/m1/s1
• InChIKey: SREMSSGCYFMFQA-GWULGHNXSA-O
• XLogP: 2.95
• TPSA: 177.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.86
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium?

The IUPAC name of [(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium (CID 170625269) is [(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium.

What is the SMILES notation for [(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium?

The canonical SMILES for [(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium is Nc1nnc(-c2ccccc2O)cc1-n1cc(N2C[C@H]3C[C@H](C4CCC(c5cccc6c5OCCN6[C@@H]5CCC(=O)NC5=O)CC4)N3[C@@H](C[OH2+])C2)cn1.

What is the InChIKey of [(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium?

The InChIKey is SREMSSGCYFMFQA-GWULGHNXSA-O. The full InChI is InChI=1S/C39H45N9O5/c40-38-34(17-30(43-44-38)29-4-1-2-7-35(29)50)47-21-26(18-41-47)45-19-25-16-33(48(25)27(20-45)22-49)24-10-8-23(9-11-24)28-5-3-6-31-37(28)53-15-14-46(31)32-12-13-36(51)42-39(32)52/h1-7,17-18,21,23-25,27,32-33,49-50H,8-16,19-20,22H2,(H2,40,44)(H,42,51,52)/p+1/t23?,24?,25-,27-,32-,33-/m1/s1.

What are the key properties of [(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium?

[(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium has a molecular weight of 720.86 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6R,8R)-4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-8-[4-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-1,4-diazabicyclo[4.2.0]octan-2-yl]methyloxidanium is sourced from PubChem (CID 170625269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).