(8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate

C59H62N6O9 — CID 123896865

About (8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate

(8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate (PubChem CID 123896865) has the molecular formula C59H62N6O9 and a molecular weight of 999.18 g/mol. Its IUPAC name is (8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate.

Molecular Properties

• Compound Name: (8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate
• PubChem CID: 123896865
• Molecular Formula: C59H62N6O9
• Molecular Weight: 999.18 g/mol
• Exact Mass: 998.46
• IUPAC Name: (8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate
• SMILES: CC(C)N1CC(C(c2ccccc2)c2cccc(C3CC(C(=O)Oc4c5n(ncc4=O)C(C(c4ccccc4)c4ccccc4)CN(C(C)C)C5=O)CCO3)c2)n2ncc(=O)c(OC(=O)C3CCCCC3)c2C1=O
• InChI: InChI=1S/C59H62N6O9/c1-36(2)62-34-45(50(38-18-9-5-10-19-38)39-20-11-6-12-21-39)64-53(57(62)69)55(48(67)33-60-64)74-59(71)44-28-29-72-49(31-44)42-26-17-27-43(30-42)51(40-22-13-7-14-23-40)46-35-63(37(3)4)56(68)52-54(47(66)32-61-65(46)52)73-58(70)41-24-15-8-16-25-41/h5-7,9-14,17-23,26-27,30,32-33,36-37,41,44-46,49-51H,8,15-16,24-25,28-29,31,34-35H2,1-4H3
• InChIKey: VNNPNKZNKNMVNS-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 172.23 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.18
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate?

The IUPAC name of (8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate (CID 123896865) is (8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate.

What is the SMILES notation for (8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate?

The canonical SMILES for (8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate is CC(C)N1CC(C(c2ccccc2)c2cccc(C3CC(C(=O)Oc4c5n(ncc4=O)C(C(c4ccccc4)c4ccccc4)CN(C(C)C)C5=O)CCO3)c2)n2ncc(=O)c(OC(=O)C3CCCCC3)c2C1=O.

What is the InChIKey of (8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate?

The InChIKey is VNNPNKZNKNMVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62N6O9/c1-36(2)62-34-45(50(38-18-9-5-10-19-38)39-20-11-6-12-21-39)64-53(57(62)69)55(48(67)33-60-64)74-59(71)44-28-29-72-49(31-44)42-26-17-27-43(30-42)51(40-22-13-7-14-23-40)46-35-63(37(3)4)56(68)52-54(47(66)32-61-65(46)52)73-58(70)41-24-15-8-16-25-41/h5-7,9-14,17-23,26-27,30,32-33,36-37,41,44-46,49-51H,8,15-16,24-25,28-29,31,34-35H2,1-4H3.

What are the key properties of (8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate?

(8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate has a molecular weight of 999.18 g/mol, XLogP of 8.83, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 123896865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).