methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate

C24H21N5O5 — CID 122532555

About methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate

methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate (PubChem CID 122532555) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate
• PubChem CID: 122532555
• Molecular Formula: C24H21N5O5
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.15
• IUPAC Name: methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate
• SMILES: COC(=O)c1nn([C@@H](c2ccccc2)[C@H]2CN(C)C(=O)c3c(O)c(=O)cnn32)c2ccccc12
• InChI: InChI=1S/C24H21N5O5/c1-27-13-17(28-21(23(27)32)22(31)18(30)12-25-28)20(14-8-4-3-5-9-14)29-16-11-7-6-10-15(16)19(26-29)24(33)34-2/h3-12,17,20,31H,13H2,1-2H3/t17-,20+/m1/s1
• InChIKey: POCXLOUNDGHTQH-XLIONFOSSA-N
• XLogP: 2.00
• TPSA: 119.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate?

The IUPAC name of methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate (CID 122532555) is methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate.

What is the SMILES notation for methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate?

The canonical SMILES for methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate is COC(=O)c1nn([C@@H](c2ccccc2)[C@H]2CN(C)C(=O)c3c(O)c(=O)cnn32)c2ccccc12.

What is the InChIKey of methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate?

The InChIKey is POCXLOUNDGHTQH-XLIONFOSSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-27-13-17(28-21(23(27)32)22(31)18(30)12-25-28)20(14-8-4-3-5-9-14)29-16-11-7-6-10-15(16)19(26-29)24(33)34-2/h3-12,17,20,31H,13H2,1-2H3/t17-,20+/m1/s1.

What are the key properties of methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate?

methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(S)-[(8R)-4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]indazole-3-carboxylate is sourced from PubChem (CID 122532555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).