8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione

C122H125N19O19 — CID 158537319

About 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione

8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (PubChem CID 158537319) has the molecular formula C122H125N19O19 and a molecular weight of 2161.46 g/mol. Its IUPAC name is 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.

Molecular Properties

• Compound Name: 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
• PubChem CID: 158537319
• Molecular Formula: C122H125N19O19
• Molecular Weight: 2161.46 g/mol
• Exact Mass: 2159.94
• IUPAC Name: 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
• SMILES: CC(C)N1CC(C(c2ccccc2)n2cc(C#CC3(C)COC3)c(C#CC3(C)COC3)n2)n2ncc(=O)c(O)c2C1=O.CC(C)N1CC(C(c2ccccc2)n2cc(C#CC3(O)CCC3)c(C#CC3(O)CCC3)n2)n2ncc(=O)c(O)c2C1=O.CCn1cc(C(c2ccccc2)C2CN(C(C)C)C(=O)c3c(O)c(=O)cnn32)c2ccc(CO)cc21.CN1CC(C(c2ccccc2)n2cc(C#CC3(C)COC3)c(C#CC3(C)COC3)n2)n2ncc(=O)c(O)c2C1=O
• InChI: InChI=1S/2C32H33N5O5.C30H29N5O5.C28H30N4O4/c1-21(2)35-16-25(37-28(30(35)40)29(39)26(38)14-33-37)27(22-8-6-5-7-9-22)36-15-23(10-12-31(3)17-41-18-31)24(34-36)11-13-32(4)19-42-20-32;1-21(2)35-20-25(37-28(30(35)40)29(39)26(38)18-33-37)27(22-8-4-3-5-9-22)36-19-23(10-16-31(41)12-6-13-31)24(34-36)11-17-32(42)14-7-15-32;1-29(16-39-17-29)11-9-21-14-34(32-22(21)10-12-30(2)18-40-19-30)25(20-7-5-4-6-8-20)23-15-33(3)28(38)26-27(37)24(36)13-31-35(23)26;1-4-30-14-21(20-11-10-18(16-33)12-22(20)30)25(19-8-6-5-7-9-19)23-15-31(17(2)3)28(36)26-27(35)24(34)13-29-32(23)26/h5-9,14-15,21,25,27,39H,16-20H2,1-4H3;3-5,8-9,18-19,21,25,27,39,41-42H,6-7,12-15,20H2,1-2H3;4-8,13-14,23,25,37H,15-19H2,1-3H3;5-14,17,23,25,33,35H,4,15-16H2,1-3H3
• InChIKey: HOCFMBUMHGQJSF-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 457.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 17
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2161.46
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?

The IUPAC name of 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (CID 158537319) is 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.

What is the SMILES notation for 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?

The canonical SMILES for 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is CC(C)N1CC(C(c2ccccc2)n2cc(C#CC3(C)COC3)c(C#CC3(C)COC3)n2)n2ncc(=O)c(O)c2C1=O.CC(C)N1CC(C(c2ccccc2)n2cc(C#CC3(O)CCC3)c(C#CC3(O)CCC3)n2)n2ncc(=O)c(O)c2C1=O.CCn1cc(C(c2ccccc2)C2CN(C(C)C)C(=O)c3c(O)c(=O)cnn32)c2ccc(CO)cc21.CN1CC(C(c2ccccc2)n2cc(C#CC3(C)COC3)c(C#CC3(C)COC3)n2)n2ncc(=O)c(O)c2C1=O.

What is the InChIKey of 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?

The InChIKey is HOCFMBUMHGQJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H33N5O5.C30H29N5O5.C28H30N4O4/c1-21(2)35-16-25(37-28(30(35)40)29(39)26(38)14-33-37)27(22-8-6-5-7-9-22)36-15-23(10-12-31(3)17-41-18-31)24(34-36)11-13-32(4)19-42-20-32;1-21(2)35-20-25(37-28(30(35)40)29(39)26(38)18-33-37)27(22-8-4-3-5-9-22)36-19-23(10-16-31(41)12-6-13-31)24(34-36)11-17-32(42)14-7-15-32;1-29(16-39-17-29)11-9-21-14-34(32-22(21)10-12-30(2)18-40-19-30)25(20-7-5-4-6-8-20)23-15-33(3)28(38)26-27(37)24(36)13-31-35(23)26;1-4-30-14-21(20-11-10-18(16-33)12-22(20)30)25(19-8-6-5-7-9-19)23-15-31(17(2)3)28(36)26-27(35)24(34)13-29-32(23)26/h5-9,14-15,21,25,27,39H,16-20H2,1-4H3;3-5,8-9,18-19,21,25,27,39,41-42H,6-7,12-15,20H2,1-2H3;4-8,13-14,23,25,37H,15-19H2,1-3H3;5-14,17,23,25,33,35H,4,15-16H2,1-3H3.

What are the key properties of 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?

8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione has a molecular weight of 2161.46 g/mol, XLogP of 10.48, 17 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[3,4-bis[2-(3-methyloxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[[1-ethyl-6-(hydroxymethyl)indol-3-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is sourced from PubChem (CID 158537319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).