6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole

C44H40N10O6 — CID 177223474

IUPAC6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole
SMILESCn1ncc2c(C3CN(Cc4ccccc4)C(=O)c4c(O)c(=O)cnn43)cccc21.Cn1ncc2ccccc21.O=C1c2c(O)c(=O)cnn2CCN1Cc1ccccc1
InChIInChI=1S/C22H19N5O3.C14H13N3O3.C8H8N2/c1-25-17-9-5-8-15(16(17)10-23-25)18-13-26(12-14-6-3-2-4-7-14)22(30)20-21(29)19(28)11-24-27(18)20;18-11-8-15-17-7-6-16(14(20)12(17)13(11)19)9-10-4-2-1-3-5-10;1-10-8-5-3-2-4-7(8)6-9-10/h2-11,18,29H,12-13H2,1H3;1-5,8,19H,6-7,9H2;2-6H,1H3
InChIKeyBLBPTPUQIISXCI-UHFFFAOYSA-N
MW804.87 g/mol
LogP4.26
Rot. Bonds5

About 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole

6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole (PubChem CID 177223474) has the molecular formula C44H40N10O6 and a molecular weight of 804.87 g/mol. Its IUPAC name is 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole.

Molecular Properties

Compound Name6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole
PubChem CID177223474
Molecular FormulaC44H40N10O6
Molecular Weight804.87 g/mol
Exact Mass804.31
IUPAC Name6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole
SMILESCn1ncc2c(C3CN(Cc4ccccc4)C(=O)c4c(O)c(=O)cnn43)cccc21.Cn1ncc2ccccc21.O=C1c2c(O)c(=O)cnn2CCN1Cc1ccccc1
InChIInChI=1S/C22H19N5O3.C14H13N3O3.C8H8N2/c1-25-17-9-5-8-15(16(17)10-23-25)18-13-26(12-14-6-3-2-4-7-14)22(30)20-21(29)19(28)11-24-27(18)20;18-11-8-15-17-7-6-16(14(20)12(17)13(11)19)9-10-4-2-1-3-5-10;1-10-8-5-3-2-4-7(8)6-9-10/h2-11,18,29H,12-13H2,1H3;1-5,8,19H,6-7,9H2;2-6H,1H3
InChIKeyBLBPTPUQIISXCI-UHFFFAOYSA-N
XLogP4.26
TPSA186.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.87
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole with MolForge

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Related Compounds

6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole
CID 177223477
6-benzyl-4-hydroxy-8-(1-methylindazol-3-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 177223473
4-hydroxy-6-[(2-propylphenyl)methyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole
CID 177223451
(8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532591
(8S)-4-hydroxy-6-propyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532525
4-hydroxy-6-(2-hydroxyethyl)-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 172970812
8-benzhydryl-6-(3,3-difluoroprop-2-enyl)-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532607
7-acetyl-2-benzyl-8-hydroxy-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;ethane
CID 90901471
ethane;methane;1-methylindazole
CID 142166782
4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one
CID 168508126
4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 144807855
(8R)-4-hydroxy-6-methyl-8-[(S)-phenyl(pyrazol-1-yl)methyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532549

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole?
The IUPAC name of 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole (CID 177223474) is 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole.
What is the SMILES notation for 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole?
The canonical SMILES for 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole is Cn1ncc2c(C3CN(Cc4ccccc4)C(=O)c4c(O)c(=O)cnn43)cccc21.Cn1ncc2ccccc21.O=C1c2c(O)c(=O)cnn2CCN1Cc1ccccc1.
What is the InChIKey of 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole?
The InChIKey is BLBPTPUQIISXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3.C14H13N3O3.C8H8N2/c1-25-17-9-5-8-15(16(17)10-23-25)18-13-26(12-14-6-3-2-4-7-14)22(30)20-21(29)19(28)11-24-27(18)20;18-11-8-15-17-7-6-16(14(20)12(17)13(11)19)9-10-4-2-1-3-5-10;1-10-8-5-3-2-4-7(8)6-9-10/h2-11,18,29H,12-13H2,1H3;1-5,8,19H,6-7,9H2;2-6H,1H3.
What are the key properties of 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole?
6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole has a molecular weight of 804.87 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-benzyl-4-hydroxy-8-(1-methylindazol-4-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole is sourced from PubChem (CID 177223474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).