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

C24H21N5O5 — CID 122532433

IUPACmethyl 1-[(4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl)-phenylmethyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(C(c2ccccc2)C2CN(C)C(=O)c3c(O)c(=O)cnn32)c2ccccc12
InChIInChI=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
InChIKeyPOCXLOUNDGHTQH-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.00
Rot. Bonds4

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

methyl 1-[(4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl)-phenylmethyl]indazole-3-carboxylate (PubChem CID 122532433) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is methyl 1-[(4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl)-phenylmethyl]indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl)-phenylmethyl]indazole-3-carboxylate
PubChem CID122532433
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Namemethyl 1-[(4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl)-phenylmethyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(C(c2ccccc2)C2CN(C)C(=O)c3c(O)c(=O)cnn32)c2ccccc12
InChIInChI=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
InChIKeyPOCXLOUNDGHTQH-UHFFFAOYSA-N
XLogP2.00
TPSA119.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
(8R)-4-hydroxy-6-methyl-8-[(S)-phenyl(pyrazol-1-yl)methyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532549
4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 156512408
8-[[3,4-bis(2-cyclopropylethynyl)pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532388
4-hydroxy-8-[(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;methane
CID 160650524
8-[[3,4-bis[2-(oxetan-3-yl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532611
(8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 140739359
6-benzyl-4-hydroxy-8-(1-methylindazol-3-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 177223473
8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 138525239
(8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 177223479
methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 86637145
methyl 7-benzyl-3-hydroxy-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 126713340

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(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-[(4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl)-phenylmethyl]indazole-3-carboxylate (CID 122532433) is methyl 1-[(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-[(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-[(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(c2ccccc2)C2CN(C)C(=O)c3c(O)c(=O)cnn32)c2ccccc12.
What is the InChIKey of methyl 1-[(4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl)-phenylmethyl]indazole-3-carboxylate?
The InChIKey is POCXLOUNDGHTQH-UHFFFAOYSA-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.
What are the key properties of methyl 1-[(4-hydroxy-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl)-phenylmethyl]indazole-3-carboxylate?
methyl 1-[(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-[(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 122532433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).